(6R,9R,12S)-6-[(3-chlorophenyl)methyl]-12-(imidazol-1-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C31H39ClN6O4 — CID 25114976

IUPAC(6R,9R,12S)-6-[(3-chlorophenyl)methyl]-12-(imidazol-1-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(Cl)c2)NCCOc2ccccc2CCCNC(=O)[C@H](Cn2ccnc2)NC1=O
InChIInChI=1S/C31H39ClN6O4/c1-21(2)28-31(41)36-26(19-38-15-13-33-20-38)29(39)35-12-6-9-23-8-3-4-11-27(23)42-16-14-34-25(30(40)37-28)18-22-7-5-10-24(32)17-22/h3-5,7-8,10-11,13,15,17,20-21,25-26,28,34H,6,9,12,14,16,18-19H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)/t25-,26+,28-/m1/s1
InChIKeyOJANYNHKONQMSR-FULLSBAXSA-N
MW595.14 g/mol
LogP2.50
Rot. Bonds5

About (6R,9R,12S)-6-[(3-chlorophenyl)methyl]-12-(imidazol-1-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

(6R,9R,12S)-6-[(3-chlorophenyl)methyl]-12-(imidazol-1-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 25114976) has the molecular formula C31H39ClN6O4 and a molecular weight of 595.14 g/mol. Its IUPAC name is (6R,9R,12S)-6-[(3-chlorophenyl)methyl]-12-(imidazol-1-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

Compound Name(6R,9R,12S)-6-[(3-chlorophenyl)methyl]-12-(imidazol-1-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
PubChem CID25114976
Molecular FormulaC31H39ClN6O4
Molecular Weight595.14 g/mol
Exact Mass594.27
IUPAC Name(6R,9R,12S)-6-[(3-chlorophenyl)methyl]-12-(imidazol-1-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(Cl)c2)NCCOc2ccccc2CCCNC(=O)[C@H](Cn2ccnc2)NC1=O
InChIInChI=1S/C31H39ClN6O4/c1-21(2)28-31(41)36-26(19-38-15-13-33-20-38)29(39)35-12-6-9-23-8-3-4-11-27(23)42-16-14-34-25(30(40)37-28)18-22-7-5-10-24(32)17-22/h3-5,7-8,10-11,13,15,17,20-21,25-26,28,34H,6,9,12,14,16,18-19H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)/t25-,26+,28-/m1/s1
InChIKeyOJANYNHKONQMSR-FULLSBAXSA-N
XLogP2.50
TPSA126.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.14
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (6R,9R,12S)-6-[(3-chlorophenyl)methyl]-12-(imidazol-1-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6R,9R,12S)-6-[(3-chlorophenyl)methyl]-12-(imidazol-1-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The IUPAC name of (6R,9R,12S)-6-[(3-chlorophenyl)methyl]-12-(imidazol-1-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 25114976) is (6R,9R,12S)-6-[(3-chlorophenyl)methyl]-12-(imidazol-1-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.
What is the SMILES notation for (6R,9R,12S)-6-[(3-chlorophenyl)methyl]-12-(imidazol-1-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The canonical SMILES for (6R,9R,12S)-6-[(3-chlorophenyl)methyl]-12-(imidazol-1-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(Cl)c2)NCCOc2ccccc2CCCNC(=O)[C@H](Cn2ccnc2)NC1=O.
What is the InChIKey of (6R,9R,12S)-6-[(3-chlorophenyl)methyl]-12-(imidazol-1-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The InChIKey is OJANYNHKONQMSR-FULLSBAXSA-N. The full InChI is InChI=1S/C31H39ClN6O4/c1-21(2)28-31(41)36-26(19-38-15-13-33-20-38)29(39)35-12-6-9-23-8-3-4-11-27(23)42-16-14-34-25(30(40)37-28)18-22-7-5-10-24(32)17-22/h3-5,7-8,10-11,13,15,17,20-21,25-26,28,34H,6,9,12,14,16,18-19H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)/t25-,26+,28-/m1/s1.
What are the key properties of (6R,9R,12S)-6-[(3-chlorophenyl)methyl]-12-(imidazol-1-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
(6R,9R,12S)-6-[(3-chlorophenyl)methyl]-12-(imidazol-1-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione has a molecular weight of 595.14 g/mol, XLogP of 2.50, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R,12S)-6-[(3-chlorophenyl)methyl]-12-(imidazol-1-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is sourced from PubChem (CID 25114976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).