(1S,2S,10S,13S)-10-methyl-7-phenyl-5-pyridin-2-yl-6-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaen-17-ol

C32H30N2O — CID 23636072

IUPAC(1S,2S,10S,13S)-10-methyl-7-phenyl-5-pyridin-2-yl-6-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaen-17-ol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1Cc1c2cc(-c2ccccc2)nc1-c1ccccn1
InChIInChI=1S/C32H30N2O/c1-32-15-14-24-23-13-11-22(35)17-21(23)10-12-25(24)27(32)18-26-28(32)19-30(20-7-3-2-4-8-20)34-31(26)29-9-5-6-16-33-29/h2-9,11,13,16-17,19,24-25,27,35H,10,12,14-15,18H2,1H3/t24-,25-,27+,32+/m1/s1
InChIKeyWZVREKXBNFOIFC-FCNKXXAYSA-N
MW458.61 g/mol
LogP7.09
Rot. Bonds2

About (1S,2S,10S,13S)-10-methyl-7-phenyl-5-pyridin-2-yl-6-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaen-17-ol

(1S,2S,10S,13S)-10-methyl-7-phenyl-5-pyridin-2-yl-6-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaen-17-ol (PubChem CID 23636072) has the molecular formula C32H30N2O and a molecular weight of 458.61 g/mol. Its IUPAC name is (1S,2S,10S,13S)-10-methyl-7-phenyl-5-pyridin-2-yl-6-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaen-17-ol.

Molecular Properties

Compound Name(1S,2S,10S,13S)-10-methyl-7-phenyl-5-pyridin-2-yl-6-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaen-17-ol
PubChem CID23636072
Molecular FormulaC32H30N2O
Molecular Weight458.61 g/mol
Exact Mass458.24
IUPAC Name(1S,2S,10S,13S)-10-methyl-7-phenyl-5-pyridin-2-yl-6-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaen-17-ol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1Cc1c2cc(-c2ccccc2)nc1-c1ccccn1
InChIInChI=1S/C32H30N2O/c1-32-15-14-24-23-13-11-22(35)17-21(23)10-12-25(24)27(32)18-26-28(32)19-30(20-7-3-2-4-8-20)34-31(26)29-9-5-6-16-33-29/h2-9,11,13,16-17,19,24-25,27,35H,10,12,14-15,18H2,1H3/t24-,25-,27+,32+/m1/s1
InChIKeyWZVREKXBNFOIFC-FCNKXXAYSA-N
XLogP7.09
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2S,10S,13S)-10-methyl-7-phenyl-5-pyridin-2-yl-6-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaen-17-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,10S,13S)-10-methyl-7-phenyl-5-pyridin-2-yl-6-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaen-17-ol?
The IUPAC name of (1S,2S,10S,13S)-10-methyl-7-phenyl-5-pyridin-2-yl-6-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaen-17-ol (CID 23636072) is (1S,2S,10S,13S)-10-methyl-7-phenyl-5-pyridin-2-yl-6-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaen-17-ol.
What is the SMILES notation for (1S,2S,10S,13S)-10-methyl-7-phenyl-5-pyridin-2-yl-6-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaen-17-ol?
The canonical SMILES for (1S,2S,10S,13S)-10-methyl-7-phenyl-5-pyridin-2-yl-6-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaen-17-ol is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1Cc1c2cc(-c2ccccc2)nc1-c1ccccn1.
What is the InChIKey of (1S,2S,10S,13S)-10-methyl-7-phenyl-5-pyridin-2-yl-6-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaen-17-ol?
The InChIKey is WZVREKXBNFOIFC-FCNKXXAYSA-N. The full InChI is InChI=1S/C32H30N2O/c1-32-15-14-24-23-13-11-22(35)17-21(23)10-12-25(24)27(32)18-26-28(32)19-30(20-7-3-2-4-8-20)34-31(26)29-9-5-6-16-33-29/h2-9,11,13,16-17,19,24-25,27,35H,10,12,14-15,18H2,1H3/t24-,25-,27+,32+/m1/s1.
What are the key properties of (1S,2S,10S,13S)-10-methyl-7-phenyl-5-pyridin-2-yl-6-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaen-17-ol?
(1S,2S,10S,13S)-10-methyl-7-phenyl-5-pyridin-2-yl-6-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaen-17-ol has a molecular weight of 458.61 g/mol, XLogP of 7.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,10S,13S)-10-methyl-7-phenyl-5-pyridin-2-yl-6-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4,6,8,14(19),15,17-hexaen-17-ol is sourced from PubChem (CID 23636072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).