(3R)-18-[(2-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione

C36H43N7O6 — CID 146117527

IUPAC(3R)-18-[(2-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione
SMILESCOc1ccccc1CN1CCOCCOc2ncccc2C(=O)N[C@H](Cc2cn(-c3ccccc3OC)nn2)C(=O)N2CCC(CC2)C1
InChIInChI=1S/C36H43N7O6/c1-46-32-11-5-3-8-27(32)24-41-18-19-48-20-21-49-35-29(9-7-15-37-35)34(44)38-30(36(45)42-16-13-26(23-41)14-17-42)22-28-25-43(40-39-28)31-10-4-6-12-33(31)47-2/h3-12,15,25-26,30H,13-14,16-24H2,1-2H3,(H,38,44)/t30-/m1/s1
InChIKeySFBVFEWCNGIJTN-SSEXGKCCSA-N
MW669.78 g/mol
LogP3.17
Rot. Bonds7

About (3R)-18-[(2-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione

(3R)-18-[(2-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione (PubChem CID 146117527) has the molecular formula C36H43N7O6 and a molecular weight of 669.78 g/mol. Its IUPAC name is (3R)-18-[(2-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione.

Molecular Properties

Compound Name(3R)-18-[(2-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione
PubChem CID146117527
Molecular FormulaC36H43N7O6
Molecular Weight669.78 g/mol
Exact Mass669.33
IUPAC Name(3R)-18-[(2-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione
SMILESCOc1ccccc1CN1CCOCCOc2ncccc2C(=O)N[C@H](Cc2cn(-c3ccccc3OC)nn2)C(=O)N2CCC(CC2)C1
InChIInChI=1S/C36H43N7O6/c1-46-32-11-5-3-8-27(32)24-41-18-19-48-20-21-49-35-29(9-7-15-37-35)34(44)38-30(36(45)42-16-13-26(23-41)14-17-42)22-28-25-43(40-39-28)31-10-4-6-12-33(31)47-2/h3-12,15,25-26,30H,13-14,16-24H2,1-2H3,(H,38,44)/t30-/m1/s1
InChIKeySFBVFEWCNGIJTN-SSEXGKCCSA-N
XLogP3.17
TPSA133.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.78
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}

Analyze (3R)-18-[(2-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione with MolForge

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Related Compounds

(3R)-3-[(1-benzyltriazol-4-yl)methyl]-18-(3-phenylpropyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione
CID 146117499
(3R)-3-propyl-18-(pyrimidin-5-ylmethyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione
CID 146117563
(3R)-3-propyl-18-(thiophen-2-ylmethyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione
CID 146117555
N-benzyl-2-[(1R,13R,18S)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide
CID 146117331
4-[[2-(3-methoxy-2-pyridinyl)phenyl]methyl]morpholine
CID 74250444
4-[[2-(8-methoxyquinolin-5-yl)phenyl]methyl]morpholine
CID 72915247
6-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1,4a,5,7,8,8a-hexahydropyrido[4,3-d]pyrimidin-4-one
CID 74361542
1-(2-methoxyphenyl)-3-[2-(morpholin-4-ylmethyl)anilino]pyrrolidin-2-one
CID 126781578
(7S,9aR)-7-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56854011
(6R)-1-[(2-methoxyphenyl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 125011765
2-[(4R)-1-[(2-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 99870686
3-[(2-methoxyphenyl)methyl]-5-(3-morpholin-4-yl-3-oxopropyl)imidazolidine-2,4-dione
CID 91823594

Frequently Asked Questions

What is the IUPAC name of (3R)-18-[(2-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione?
The IUPAC name of (3R)-18-[(2-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione (CID 146117527) is (3R)-18-[(2-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione.
What is the SMILES notation for (3R)-18-[(2-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione?
The canonical SMILES for (3R)-18-[(2-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione is COc1ccccc1CN1CCOCCOc2ncccc2C(=O)N[C@H](Cc2cn(-c3ccccc3OC)nn2)C(=O)N2CCC(CC2)C1.
What is the InChIKey of (3R)-18-[(2-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione?
The InChIKey is SFBVFEWCNGIJTN-SSEXGKCCSA-N. The full InChI is InChI=1S/C36H43N7O6/c1-46-32-11-5-3-8-27(32)24-41-18-19-48-20-21-49-35-29(9-7-15-37-35)34(44)38-30(36(45)42-16-13-26(23-41)14-17-42)22-28-25-43(40-39-28)31-10-4-6-12-33(31)47-2/h3-12,15,25-26,30H,13-14,16-24H2,1-2H3,(H,38,44)/t30-/m1/s1.
What are the key properties of (3R)-18-[(2-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione?
(3R)-18-[(2-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione has a molecular weight of 669.78 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-18-[(2-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione is sourced from PubChem (CID 146117527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).