(6S,9R,12S)-19-chloro-9-cyclohexyl-12-(2-methylpropyl)-6-phenyl-8,11,14,23-tetrazatricyclo[14.7.0.017,22]tricosa-1(16),17(22),18,20-tetraene-7,10,13-trione

C35H45ClN4O3 — CID 52941009

IUPAC(6S,9R,12S)-19-chloro-9-cyclohexyl-12-(2-methylpropyl)-6-phenyl-8,11,14,23-tetrazatricyclo[14.7.0.017,22]tricosa-1(16),17(22),18,20-tetraene-7,10,13-trione
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](C2CCCCC2)NC(=O)[C@H](c2ccccc2)CCCCc2[nH]c3ccc(Cl)cc3c2CNC1=O
InChIInChI=1S/C35H45ClN4O3/c1-22(2)19-31-34(42)37-21-28-27-20-25(36)17-18-30(27)38-29(28)16-10-9-15-26(23-11-5-3-6-12-23)33(41)40-32(35(43)39-31)24-13-7-4-8-14-24/h3,5-6,11-12,17-18,20,22,24,26,31-32,38H,4,7-10,13-16,19,21H2,1-2H3,(H,37,42)(H,39,43)(H,40,41)/t26-,31-,32+/m0/s1
InChIKeyOVQRGKIENNSIHO-XBZWSRNISA-N
MW605.22 g/mol
LogP6.54
Rot. Bonds4

About (6S,9R,12S)-19-chloro-9-cyclohexyl-12-(2-methylpropyl)-6-phenyl-8,11,14,23-tetrazatricyclo[14.7.0.017,22]tricosa-1(16),17(22),18,20-tetraene-7,10,13-trione

(6S,9R,12S)-19-chloro-9-cyclohexyl-12-(2-methylpropyl)-6-phenyl-8,11,14,23-tetrazatricyclo[14.7.0.017,22]tricosa-1(16),17(22),18,20-tetraene-7,10,13-trione (PubChem CID 52941009) has the molecular formula C35H45ClN4O3 and a molecular weight of 605.22 g/mol. Its IUPAC name is (6S,9R,12S)-19-chloro-9-cyclohexyl-12-(2-methylpropyl)-6-phenyl-8,11,14,23-tetrazatricyclo[14.7.0.017,22]tricosa-1(16),17(22),18,20-tetraene-7,10,13-trione.

Molecular Properties

Compound Name(6S,9R,12S)-19-chloro-9-cyclohexyl-12-(2-methylpropyl)-6-phenyl-8,11,14,23-tetrazatricyclo[14.7.0.017,22]tricosa-1(16),17(22),18,20-tetraene-7,10,13-trione
PubChem CID52941009
Molecular FormulaC35H45ClN4O3
Molecular Weight605.22 g/mol
Exact Mass604.32
IUPAC Name(6S,9R,12S)-19-chloro-9-cyclohexyl-12-(2-methylpropyl)-6-phenyl-8,11,14,23-tetrazatricyclo[14.7.0.017,22]tricosa-1(16),17(22),18,20-tetraene-7,10,13-trione
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](C2CCCCC2)NC(=O)[C@H](c2ccccc2)CCCCc2[nH]c3ccc(Cl)cc3c2CNC1=O
InChIInChI=1S/C35H45ClN4O3/c1-22(2)19-31-34(42)37-21-28-27-20-25(36)17-18-30(27)38-29(28)16-10-9-15-26(23-11-5-3-6-12-23)33(41)40-32(35(43)39-31)24-13-7-4-8-14-24/h3,5-6,11-12,17-18,20,22,24,26,31-32,38H,4,7-10,13-16,19,21H2,1-2H3,(H,37,42)(H,39,43)(H,40,41)/t26-,31-,32+/m0/s1
InChIKeyOVQRGKIENNSIHO-XBZWSRNISA-N
XLogP6.54
TPSA103.09 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.22
LogP ≤ 56.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (6S,9R,12S)-19-chloro-9-cyclohexyl-12-(2-methylpropyl)-6-phenyl-8,11,14,23-tetrazatricyclo[14.7.0.017,22]tricosa-1(16),17(22),18,20-tetraene-7,10,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,9R,12S)-19-chloro-9-cyclohexyl-12-(2-methylpropyl)-6-phenyl-8,11,14,23-tetrazatricyclo[14.7.0.017,22]tricosa-1(16),17(22),18,20-tetraene-7,10,13-trione?
The IUPAC name of (6S,9R,12S)-19-chloro-9-cyclohexyl-12-(2-methylpropyl)-6-phenyl-8,11,14,23-tetrazatricyclo[14.7.0.017,22]tricosa-1(16),17(22),18,20-tetraene-7,10,13-trione (CID 52941009) is (6S,9R,12S)-19-chloro-9-cyclohexyl-12-(2-methylpropyl)-6-phenyl-8,11,14,23-tetrazatricyclo[14.7.0.017,22]tricosa-1(16),17(22),18,20-tetraene-7,10,13-trione.
What is the SMILES notation for (6S,9R,12S)-19-chloro-9-cyclohexyl-12-(2-methylpropyl)-6-phenyl-8,11,14,23-tetrazatricyclo[14.7.0.017,22]tricosa-1(16),17(22),18,20-tetraene-7,10,13-trione?
The canonical SMILES for (6S,9R,12S)-19-chloro-9-cyclohexyl-12-(2-methylpropyl)-6-phenyl-8,11,14,23-tetrazatricyclo[14.7.0.017,22]tricosa-1(16),17(22),18,20-tetraene-7,10,13-trione is CC(C)C[C@@H]1NC(=O)[C@@H](C2CCCCC2)NC(=O)[C@H](c2ccccc2)CCCCc2[nH]c3ccc(Cl)cc3c2CNC1=O.
What is the InChIKey of (6S,9R,12S)-19-chloro-9-cyclohexyl-12-(2-methylpropyl)-6-phenyl-8,11,14,23-tetrazatricyclo[14.7.0.017,22]tricosa-1(16),17(22),18,20-tetraene-7,10,13-trione?
The InChIKey is OVQRGKIENNSIHO-XBZWSRNISA-N. The full InChI is InChI=1S/C35H45ClN4O3/c1-22(2)19-31-34(42)37-21-28-27-20-25(36)17-18-30(27)38-29(28)16-10-9-15-26(23-11-5-3-6-12-23)33(41)40-32(35(43)39-31)24-13-7-4-8-14-24/h3,5-6,11-12,17-18,20,22,24,26,31-32,38H,4,7-10,13-16,19,21H2,1-2H3,(H,37,42)(H,39,43)(H,40,41)/t26-,31-,32+/m0/s1.
What are the key properties of (6S,9R,12S)-19-chloro-9-cyclohexyl-12-(2-methylpropyl)-6-phenyl-8,11,14,23-tetrazatricyclo[14.7.0.017,22]tricosa-1(16),17(22),18,20-tetraene-7,10,13-trione?
(6S,9R,12S)-19-chloro-9-cyclohexyl-12-(2-methylpropyl)-6-phenyl-8,11,14,23-tetrazatricyclo[14.7.0.017,22]tricosa-1(16),17(22),18,20-tetraene-7,10,13-trione has a molecular weight of 605.22 g/mol, XLogP of 6.54, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R,12S)-19-chloro-9-cyclohexyl-12-(2-methylpropyl)-6-phenyl-8,11,14,23-tetrazatricyclo[14.7.0.017,22]tricosa-1(16),17(22),18,20-tetraene-7,10,13-trione is sourced from PubChem (CID 52941009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).