3-(4-chlorophenyl)-N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]propanamide

C31H37ClN2O2 — CID 126492903

IUPAC3-(4-chlorophenyl)-N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]propanamide
SMILESCc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]12CCC(NC(=O)CCc1ccc(Cl)cc1)(CO2)C3
InChIInChI=1S/C31H37ClN2O2/c1-21-2-8-24-17-27-31-13-12-29(20-36-31,33-28(35)11-7-22-5-9-25(32)10-6-22)19-30(31,26(24)16-21)14-15-34(27)18-23-3-4-23/h2,5-6,8-10,16,23,27H,3-4,7,11-15,17-20H2,1H3,(H,33,35)/t27-,29?,30-,31-/m1/s1
InChIKeyNSYMUNUEJNEDBP-ALIFKTKLSA-N
MW505.10 g/mol
LogP5.37
Rot. Bonds6

About 3-(4-chlorophenyl)-N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]propanamide

3-(4-chlorophenyl)-N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]propanamide (PubChem CID 126492903) has the molecular formula C31H37ClN2O2 and a molecular weight of 505.10 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]propanamide
PubChem CID126492903
Molecular FormulaC31H37ClN2O2
Molecular Weight505.10 g/mol
Exact Mass504.25
IUPAC Name3-(4-chlorophenyl)-N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]propanamide
SMILESCc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]12CCC(NC(=O)CCc1ccc(Cl)cc1)(CO2)C3
InChIInChI=1S/C31H37ClN2O2/c1-21-2-8-24-17-27-31-13-12-29(20-36-31,33-28(35)11-7-22-5-9-25(32)10-6-22)19-30(31,26(24)16-21)14-15-34(27)18-23-3-4-23/h2,5-6,8-10,16,23,27H,3-4,7,11-15,17-20H2,1H3,(H,33,35)/t27-,29?,30-,31-/m1/s1
InChIKeyNSYMUNUEJNEDBP-ALIFKTKLSA-N
XLogP5.37
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.10
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(4-chlorophenyl)-N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]propanamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]propanamide (CID 126492903) is 3-(4-chlorophenyl)-N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]propanamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]propanamide is Cc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]12CCC(NC(=O)CCc1ccc(Cl)cc1)(CO2)C3.
What is the InChIKey of 3-(4-chlorophenyl)-N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]propanamide?
The InChIKey is NSYMUNUEJNEDBP-ALIFKTKLSA-N. The full InChI is InChI=1S/C31H37ClN2O2/c1-21-2-8-24-17-27-31-13-12-29(20-36-31,33-28(35)11-7-22-5-9-25(32)10-6-22)19-30(31,26(24)16-21)14-15-34(27)18-23-3-4-23/h2,5-6,8-10,16,23,27H,3-4,7,11-15,17-20H2,1H3,(H,33,35)/t27-,29?,30-,31-/m1/s1.
What are the key properties of 3-(4-chlorophenyl)-N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]propanamide?
3-(4-chlorophenyl)-N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]propanamide has a molecular weight of 505.10 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[(1R,9R,10S)-17-(cyclopropylmethyl)-4-methyl-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]propanamide is sourced from PubChem (CID 126492903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).