(4R,12S)-4-benzyl-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,8-dimethyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione

C31H40N4O6 — CID 133074382

IUPAC(4R,12S)-4-benzyl-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,8-dimethyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione
SMILESC[C@@H]1CN(C(=O)[C@@H]2CCC(=O)N(C)CC(=O)N(C)[C@H](Cc3ccccc3)COc3ccccc3C(=O)N2)C[C@H](C)O1
InChIInChI=1S/C31H40N4O6/c1-21-17-35(18-22(2)41-21)31(39)26-14-15-28(36)33(3)19-29(37)34(4)24(16-23-10-6-5-7-11-23)20-40-27-13-9-8-12-25(27)30(38)32-26/h5-13,21-22,24,26H,14-20H2,1-4H3,(H,32,38)/t21-,22+,24-,26+/m1/s1
InChIKeyLXDDWFGSUBUKOG-APAYAGTCSA-N
MW564.68 g/mol
LogP2.12
Rot. Bonds3

About (4R,12S)-4-benzyl-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,8-dimethyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione

(4R,12S)-4-benzyl-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,8-dimethyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione (PubChem CID 133074382) has the molecular formula C31H40N4O6 and a molecular weight of 564.68 g/mol. Its IUPAC name is (4R,12S)-4-benzyl-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,8-dimethyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione.

Molecular Properties

Compound Name(4R,12S)-4-benzyl-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,8-dimethyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione
PubChem CID133074382
Molecular FormulaC31H40N4O6
Molecular Weight564.68 g/mol
Exact Mass564.29
IUPAC Name(4R,12S)-4-benzyl-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,8-dimethyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione
SMILESC[C@@H]1CN(C(=O)[C@@H]2CCC(=O)N(C)CC(=O)N(C)[C@H](Cc3ccccc3)COc3ccccc3C(=O)N2)C[C@H](C)O1
InChIInChI=1S/C31H40N4O6/c1-21-17-35(18-22(2)41-21)31(39)26-14-15-28(36)33(3)19-29(37)34(4)24(16-23-10-6-5-7-11-23)20-40-27-13-9-8-12-25(27)30(38)32-26/h5-13,21-22,24,26H,14-20H2,1-4H3,(H,32,38)/t21-,22+,24-,26+/m1/s1
InChIKeyLXDDWFGSUBUKOG-APAYAGTCSA-N
XLogP2.12
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.68
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R,12S)-4-benzyl-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,8-dimethyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione with MolForge

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Related Compounds

(4R,12S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-5,8-dimethyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133074520
(4R,12S)-4-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-5,8-dimethyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133078821
(4S,12S)-8-benzyl-12-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione
CID 133075104
(4R,7S,12S)-4,7-dibenzyl-12-(4-ethylpiperazine-1-carbonyl)-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione
CID 133074362
(4R,7S,12S)-4-benzyl-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid
CID 133076363
(4S,7S,17S)-4-benzyl-5,7,13-trimethyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,14,19-tetraoxo-2-oxa-5,8,13,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxamide
CID 133075132
(4S)-8-acetyl-4-benzyl-5-methyl-2-oxa-5,8-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-6-one
CID 155995625
(4S,7S,15S)-4-benzyl-15-[4-(2-fluorophenoxy)piperidine-1-carbonyl]-5,7-dimethylspiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-6,9,12,17-tetrone
CID 133077247
(4S,12S)-4-benzyl-5-methyl-6,9,14-trioxo-N-(4-pyrrolidin-1-ylbutyl)spiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopropane]-12-carboxamide
CID 133076705
(13S)-9-methyl-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxylic acid
CID 133076474
(4R,7S,12S)-4-benzyl-N-[2-(4-fluorophenoxy)ethyl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076043
(4R,7S,12S)-4-benzyl-N-[3-(3,4-dimethoxyphenyl)propyl]-7-[(4-hydroxyphenyl)methyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133075526

Frequently Asked Questions

What is the IUPAC name of (4R,12S)-4-benzyl-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,8-dimethyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione?
The IUPAC name of (4R,12S)-4-benzyl-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,8-dimethyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione (CID 133074382) is (4R,12S)-4-benzyl-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,8-dimethyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione.
What is the SMILES notation for (4R,12S)-4-benzyl-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,8-dimethyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione?
The canonical SMILES for (4R,12S)-4-benzyl-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,8-dimethyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione is C[C@@H]1CN(C(=O)[C@@H]2CCC(=O)N(C)CC(=O)N(C)[C@H](Cc3ccccc3)COc3ccccc3C(=O)N2)C[C@H](C)O1.
What is the InChIKey of (4R,12S)-4-benzyl-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,8-dimethyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione?
The InChIKey is LXDDWFGSUBUKOG-APAYAGTCSA-N. The full InChI is InChI=1S/C31H40N4O6/c1-21-17-35(18-22(2)41-21)31(39)26-14-15-28(36)33(3)19-29(37)34(4)24(16-23-10-6-5-7-11-23)20-40-27-13-9-8-12-25(27)30(38)32-26/h5-13,21-22,24,26H,14-20H2,1-4H3,(H,32,38)/t21-,22+,24-,26+/m1/s1.
What are the key properties of (4R,12S)-4-benzyl-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,8-dimethyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione?
(4R,12S)-4-benzyl-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,8-dimethyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione has a molecular weight of 564.68 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,12S)-4-benzyl-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,8-dimethyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione is sourced from PubChem (CID 133074382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).