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

C31H39ClN6O4 — CID 25114977

IUPAC(6R,9R,12S)-6-[(3-chlorophenyl)methyl]-9-propan-2-yl-12-(pyrazol-1-ylmethyl)-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](Cn2cccn2)NC1=O
InChIInChI=1S/C31H39ClN6O4/c1-21(2)28-31(41)36-26(20-38-16-7-14-35-38)29(39)34-13-6-10-23-9-3-4-12-27(23)42-17-15-33-25(30(40)37-28)19-22-8-5-11-24(32)18-22/h3-5,7-9,11-12,14,16,18,21,25-26,28,33H,6,10,13,15,17,19-20H2,1-2H3,(H,34,39)(H,36,41)(H,37,40)/t25-,26+,28-/m1/s1
InChIKeyWIDBVUQLEVBIGW-FULLSBAXSA-N
MW595.14 g/mol
LogP2.50
Rot. Bonds5

About (6R,9R,12S)-6-[(3-chlorophenyl)methyl]-9-propan-2-yl-12-(pyrazol-1-ylmethyl)-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]-9-propan-2-yl-12-(pyrazol-1-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 25114977) 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]-9-propan-2-yl-12-(pyrazol-1-ylmethyl)-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]-9-propan-2-yl-12-(pyrazol-1-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
PubChem CID25114977
Molecular FormulaC31H39ClN6O4
Molecular Weight595.14 g/mol
Exact Mass594.27
IUPAC Name(6R,9R,12S)-6-[(3-chlorophenyl)methyl]-9-propan-2-yl-12-(pyrazol-1-ylmethyl)-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](Cn2cccn2)NC1=O
InChIInChI=1S/C31H39ClN6O4/c1-21(2)28-31(41)36-26(20-38-16-7-14-35-38)29(39)34-13-6-10-23-9-3-4-12-27(23)42-17-15-33-25(30(40)37-28)19-22-8-5-11-24(32)18-22/h3-5,7-9,11-12,14,16,18,21,25-26,28,33H,6,10,13,15,17,19-20H2,1-2H3,(H,34,39)(H,36,41)(H,37,40)/t25-,26+,28-/m1/s1
InChIKeyWIDBVUQLEVBIGW-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]-9-propan-2-yl-12-(pyrazol-1-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,9R,12S)-6-[(3-chlorophenyl)methyl]-9-propan-2-yl-12-(pyrazol-1-ylmethyl)-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]-9-propan-2-yl-12-(pyrazol-1-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 25114977) is (6R,9R,12S)-6-[(3-chlorophenyl)methyl]-9-propan-2-yl-12-(pyrazol-1-ylmethyl)-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]-9-propan-2-yl-12-(pyrazol-1-ylmethyl)-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]-9-propan-2-yl-12-(pyrazol-1-ylmethyl)-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](Cn2cccn2)NC1=O.
What is the InChIKey of (6R,9R,12S)-6-[(3-chlorophenyl)methyl]-9-propan-2-yl-12-(pyrazol-1-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The InChIKey is WIDBVUQLEVBIGW-FULLSBAXSA-N. The full InChI is InChI=1S/C31H39ClN6O4/c1-21(2)28-31(41)36-26(20-38-16-7-14-35-38)29(39)34-13-6-10-23-9-3-4-12-27(23)42-17-15-33-25(30(40)37-28)19-22-8-5-11-24(32)18-22/h3-5,7-9,11-12,14,16,18,21,25-26,28,33H,6,10,13,15,17,19-20H2,1-2H3,(H,34,39)(H,36,41)(H,37,40)/t25-,26+,28-/m1/s1.
What are the key properties of (6R,9R,12S)-6-[(3-chlorophenyl)methyl]-9-propan-2-yl-12-(pyrazol-1-ylmethyl)-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]-9-propan-2-yl-12-(pyrazol-1-ylmethyl)-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]-9-propan-2-yl-12-(pyrazol-1-ylmethyl)-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 25114977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).