(3S,9R,13S,16S)-13-benzyl-9-[[4-(2-methylpropoxy)phenyl]methyl]-1,7,14-triazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,9S,13S,16S,18R)-9,13-dibenzyl-18-hydroxy-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,5S,9S,13S,16S)-9,13-dibenzyl-5-(2-oxobutyl)-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,9R,13S,16S)-9,13-dibenzyl-1,7,14-triazatricyclo[14.4.0.03,7]icosane-2,8,11,15-tetrone

C127H154N14O19 — CID 157137715

IUPAC(3S,9R,13S,16S)-13-benzyl-9-[[4-(2-methylpropoxy)phenyl]methyl]-1,7,14-triazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,9S,13S,16S,18R)-9,13-dibenzyl-18-hydroxy-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,5S,9S,13S,16S)-9,13-dibenzyl-5-(2-oxobutyl)-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,9R,13S,16S)-9,13-dibenzyl-1,7,14-triazatricyclo[14.4.0.03,7]icosane-2,8,11,15-tetrone
SMILESCC(C)COc1ccc(C[C@@H]2CC(=O)C[C@H](Cc3ccccc3)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C2=O)cc1.CCC(=O)C[C@@H]1C[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccc3)CC(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1.O=C1C[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)C1.O=C1C[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N1
InChIInChI=1S/C34H43N3O5.C33H40N4O5.C31H37N3O4.C29H34N4O5/c1-23(2)22-42-29-14-12-25(13-15-29)18-26-20-28(38)21-27(19-24-8-4-3-5-9-24)35-32(39)30-10-6-16-36(30)34(41)31-11-7-17-37(31)33(26)40;1-2-26(38)17-24-19-29-33(42)36-15-9-14-28(36)31(40)34-25(16-22-10-5-3-6-11-22)20-30(39)35-27(32(41)37(29)21-24)18-23-12-7-4-8-13-23;35-26-20-24(18-22-10-3-1-4-11-22)30(37)34-17-9-15-28(34)31(38)33-16-8-7-14-27(33)29(36)32-25(21-26)19-23-12-5-2-6-13-23;34-22-17-25-27(36)30-21(14-19-8-3-1-4-9-19)16-26(35)31-23(15-20-10-5-2-6-11-20)28(37)32-13-7-12-24(32)29(38)33(25)18-22/h3-5,8-9,12-15,23,26-27,30-31H,6-7,10-11,16-22H2,1-2H3,(H,35,39);3-8,10-13,24-25,27-29H,2,9,14-21H2,1H3,(H,34,40)(H,35,39);1-6,10-13,24-25,27-28H,7-9,14-21H2,(H,32,36);1-6,8-11,21-25,34H,7,12-18H2,(H,30,36)(H,31,35)/t26-,27+,30+,31+;24-,25+,27+,28+,29+;24-,25+,27+,28+;21-,22+,23-,24-,25-/m1110/s1
InChIKeyAJUZXWAUAXNACZ-KRQYXAODSA-N
MW2180.71 g/mol
LogP10.48
Rot. Bonds22

About (3S,9R,13S,16S)-13-benzyl-9-[[4-(2-methylpropoxy)phenyl]methyl]-1,7,14-triazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,9S,13S,16S,18R)-9,13-dibenzyl-18-hydroxy-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,5S,9S,13S,16S)-9,13-dibenzyl-5-(2-oxobutyl)-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,9R,13S,16S)-9,13-dibenzyl-1,7,14-triazatricyclo[14.4.0.03,7]icosane-2,8,11,15-tetrone

(3S,9R,13S,16S)-13-benzyl-9-[[4-(2-methylpropoxy)phenyl]methyl]-1,7,14-triazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,9S,13S,16S,18R)-9,13-dibenzyl-18-hydroxy-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,5S,9S,13S,16S)-9,13-dibenzyl-5-(2-oxobutyl)-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,9R,13S,16S)-9,13-dibenzyl-1,7,14-triazatricyclo[14.4.0.03,7]icosane-2,8,11,15-tetrone (PubChem CID 157137715) has the molecular formula C127H154N14O19 and a molecular weight of 2180.71 g/mol. Its IUPAC name is (3S,9R,13S,16S)-13-benzyl-9-[[4-(2-methylpropoxy)phenyl]methyl]-1,7,14-triazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,9S,13S,16S,18R)-9,13-dibenzyl-18-hydroxy-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,5S,9S,13S,16S)-9,13-dibenzyl-5-(2-oxobutyl)-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,9R,13S,16S)-9,13-dibenzyl-1,7,14-triazatricyclo[14.4.0.03,7]icosane-2,8,11,15-tetrone.

Molecular Properties

Compound Name(3S,9R,13S,16S)-13-benzyl-9-[[4-(2-methylpropoxy)phenyl]methyl]-1,7,14-triazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,9S,13S,16S,18R)-9,13-dibenzyl-18-hydroxy-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,5S,9S,13S,16S)-9,13-dibenzyl-5-(2-oxobutyl)-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,9R,13S,16S)-9,13-dibenzyl-1,7,14-triazatricyclo[14.4.0.03,7]icosane-2,8,11,15-tetrone
PubChem CID157137715
Molecular FormulaC127H154N14O19
Molecular Weight2180.71 g/mol
Exact Mass2179.15
IUPAC Name(3S,9R,13S,16S)-13-benzyl-9-[[4-(2-methylpropoxy)phenyl]methyl]-1,7,14-triazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,9S,13S,16S,18R)-9,13-dibenzyl-18-hydroxy-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,5S,9S,13S,16S)-9,13-dibenzyl-5-(2-oxobutyl)-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,9R,13S,16S)-9,13-dibenzyl-1,7,14-triazatricyclo[14.4.0.03,7]icosane-2,8,11,15-tetrone
SMILESCC(C)COc1ccc(C[C@@H]2CC(=O)C[C@H](Cc3ccccc3)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C2=O)cc1.CCC(=O)C[C@@H]1C[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccc3)CC(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1.O=C1C[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)C1.O=C1C[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N1
InChIInChI=1S/C34H43N3O5.C33H40N4O5.C31H37N3O4.C29H34N4O5/c1-23(2)22-42-29-14-12-25(13-15-29)18-26-20-28(38)21-27(19-24-8-4-3-5-9-24)35-32(39)30-10-6-16-36(30)34(41)31-11-7-17-37(31)33(26)40;1-2-26(38)17-24-19-29-33(42)36-15-9-14-28(36)31(40)34-25(16-22-10-5-3-6-11-22)20-30(39)35-27(32(41)37(29)21-24)18-23-12-7-4-8-13-23;35-26-20-24(18-22-10-3-1-4-11-22)30(37)34-17-9-15-28(34)31(38)33-16-8-7-14-27(33)29(36)32-25(21-26)19-23-12-5-2-6-13-23;34-22-17-25-27(36)30-21(14-19-8-3-1-4-9-19)16-26(35)31-23(15-20-10-5-2-6-11-20)28(37)32-13-7-12-24(32)29(38)33(25)18-22/h3-5,8-9,12-15,23,26-27,30-31H,6-7,10-11,16-22H2,1-2H3,(H,35,39);3-8,10-13,24-25,27-29H,2,9,14-21H2,1H3,(H,34,40)(H,35,39);1-6,10-13,24-25,27-28H,7-9,14-21H2,(H,32,36);1-6,8-11,21-25,34H,7,12-18H2,(H,30,36)(H,31,35)/t26-,27+,30+,31+;24-,25+,27+,28+,29+;24-,25+,27+,28+;21-,22+,23-,24-,25-/m1110/s1
InChIKeyAJUZXWAUAXNACZ-KRQYXAODSA-N
XLogP10.48
TPSA417.75 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002180.71
LogP ≤ 510.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Analyze (3S,9R,13S,16S)-13-benzyl-9-[[4-(2-methylpropoxy)phenyl]methyl]-1,7,14-triazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,9S,13S,16S,18R)-9,13-dibenzyl-18-hydroxy-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,5S,9S,13S,16S)-9,13-dibenzyl-5-(2-oxobutyl)-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,9R,13S,16S)-9,13-dibenzyl-1,7,14-triazatricyclo[14.4.0.03,7]icosane-2,8,11,15-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,9R,13S,16S)-13-benzyl-9-[[4-(2-methylpropoxy)phenyl]methyl]-1,7,14-triazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,9S,13S,16S,18R)-9,13-dibenzyl-18-hydroxy-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,5S,9S,13S,16S)-9,13-dibenzyl-5-(2-oxobutyl)-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,9R,13S,16S)-9,13-dibenzyl-1,7,14-triazatricyclo[14.4.0.03,7]icosane-2,8,11,15-tetrone?
The IUPAC name of (3S,9R,13S,16S)-13-benzyl-9-[[4-(2-methylpropoxy)phenyl]methyl]-1,7,14-triazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,9S,13S,16S,18R)-9,13-dibenzyl-18-hydroxy-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,5S,9S,13S,16S)-9,13-dibenzyl-5-(2-oxobutyl)-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,9R,13S,16S)-9,13-dibenzyl-1,7,14-triazatricyclo[14.4.0.03,7]icosane-2,8,11,15-tetrone (CID 157137715) is (3S,9R,13S,16S)-13-benzyl-9-[[4-(2-methylpropoxy)phenyl]methyl]-1,7,14-triazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,9S,13S,16S,18R)-9,13-dibenzyl-18-hydroxy-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,5S,9S,13S,16S)-9,13-dibenzyl-5-(2-oxobutyl)-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,9R,13S,16S)-9,13-dibenzyl-1,7,14-triazatricyclo[14.4.0.03,7]icosane-2,8,11,15-tetrone.
What is the SMILES notation for (3S,9R,13S,16S)-13-benzyl-9-[[4-(2-methylpropoxy)phenyl]methyl]-1,7,14-triazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,9S,13S,16S,18R)-9,13-dibenzyl-18-hydroxy-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,5S,9S,13S,16S)-9,13-dibenzyl-5-(2-oxobutyl)-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,9R,13S,16S)-9,13-dibenzyl-1,7,14-triazatricyclo[14.4.0.03,7]icosane-2,8,11,15-tetrone?
The canonical SMILES for (3S,9R,13S,16S)-13-benzyl-9-[[4-(2-methylpropoxy)phenyl]methyl]-1,7,14-triazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,9S,13S,16S,18R)-9,13-dibenzyl-18-hydroxy-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,5S,9S,13S,16S)-9,13-dibenzyl-5-(2-oxobutyl)-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,9R,13S,16S)-9,13-dibenzyl-1,7,14-triazatricyclo[14.4.0.03,7]icosane-2,8,11,15-tetrone is CC(C)COc1ccc(C[C@@H]2CC(=O)C[C@H](Cc3ccccc3)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C2=O)cc1.CCC(=O)C[C@@H]1C[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccc3)CC(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1.O=C1C[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)C1.O=C1C[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N1.
What is the InChIKey of (3S,9R,13S,16S)-13-benzyl-9-[[4-(2-methylpropoxy)phenyl]methyl]-1,7,14-triazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,9S,13S,16S,18R)-9,13-dibenzyl-18-hydroxy-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,5S,9S,13S,16S)-9,13-dibenzyl-5-(2-oxobutyl)-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,9R,13S,16S)-9,13-dibenzyl-1,7,14-triazatricyclo[14.4.0.03,7]icosane-2,8,11,15-tetrone?
The InChIKey is AJUZXWAUAXNACZ-KRQYXAODSA-N. The full InChI is InChI=1S/C34H43N3O5.C33H40N4O5.C31H37N3O4.C29H34N4O5/c1-23(2)22-42-29-14-12-25(13-15-29)18-26-20-28(38)21-27(19-24-8-4-3-5-9-24)35-32(39)30-10-6-16-36(30)34(41)31-11-7-17-37(31)33(26)40;1-2-26(38)17-24-19-29-33(42)36-15-9-14-28(36)31(40)34-25(16-22-10-5-3-6-11-22)20-30(39)35-27(32(41)37(29)21-24)18-23-12-7-4-8-13-23;35-26-20-24(18-22-10-3-1-4-11-22)30(37)34-17-9-15-28(34)31(38)33-16-8-7-14-27(33)29(36)32-25(21-26)19-23-12-5-2-6-13-23;34-22-17-25-27(36)30-21(14-19-8-3-1-4-9-19)16-26(35)31-23(15-20-10-5-2-6-11-20)28(37)32-13-7-12-24(32)29(38)33(25)18-22/h3-5,8-9,12-15,23,26-27,30-31H,6-7,10-11,16-22H2,1-2H3,(H,35,39);3-8,10-13,24-25,27-29H,2,9,14-21H2,1H3,(H,34,40)(H,35,39);1-6,10-13,24-25,27-28H,7-9,14-21H2,(H,32,36);1-6,8-11,21-25,34H,7,12-18H2,(H,30,36)(H,31,35)/t26-,27+,30+,31+;24-,25+,27+,28+,29+;24-,25+,27+,28+;21-,22+,23-,24-,25-/m1110/s1.
What are the key properties of (3S,9R,13S,16S)-13-benzyl-9-[[4-(2-methylpropoxy)phenyl]methyl]-1,7,14-triazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,9S,13S,16S,18R)-9,13-dibenzyl-18-hydroxy-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,5S,9S,13S,16S)-9,13-dibenzyl-5-(2-oxobutyl)-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,9R,13S,16S)-9,13-dibenzyl-1,7,14-triazatricyclo[14.4.0.03,7]icosane-2,8,11,15-tetrone?
(3S,9R,13S,16S)-13-benzyl-9-[[4-(2-methylpropoxy)phenyl]methyl]-1,7,14-triazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,9S,13S,16S,18R)-9,13-dibenzyl-18-hydroxy-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,5S,9S,13S,16S)-9,13-dibenzyl-5-(2-oxobutyl)-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,9R,13S,16S)-9,13-dibenzyl-1,7,14-triazatricyclo[14.4.0.03,7]icosane-2,8,11,15-tetrone has a molecular weight of 2180.71 g/mol, XLogP of 10.48, 22 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9R,13S,16S)-13-benzyl-9-[[4-(2-methylpropoxy)phenyl]methyl]-1,7,14-triazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,9S,13S,16S,18R)-9,13-dibenzyl-18-hydroxy-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,5S,9S,13S,16S)-9,13-dibenzyl-5-(2-oxobutyl)-1,7,10,14-tetrazatricyclo[14.3.0.03,7]nonadecane-2,8,11,15-tetrone;(3S,9R,13S,16S)-9,13-dibenzyl-1,7,14-triazatricyclo[14.4.0.03,7]icosane-2,8,11,15-tetrone is sourced from PubChem (CID 157137715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).