1-[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]-3-piperidin-4-yl-2-pyridin-3-ylpropan-2-ol

C28H29ClN2O — CID 67637785

IUPAC1-[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]-3-piperidin-4-yl-2-pyridin-3-ylpropan-2-ol
SMILESOC(CC1CCNCC1)(C[C@@]12C[C@@H](c3ccccc31)c1ccc(Cl)cc12)c1cccnc1
InChIInChI=1S/C28H29ClN2O/c29-21-7-8-23-24-16-27(26(23)14-21,25-6-2-1-5-22(24)25)18-28(32,20-4-3-11-31-17-20)15-19-9-12-30-13-10-19/h1-8,11,14,17,19,24,30,32H,9-10,12-13,15-16,18H2/t24-,27-,28?/m0/s1
InChIKeyDULAZUFKEGJTPN-USLGXFOBSA-N
MW445.01 g/mol
LogP5.54
Rot. Bonds5

About 1-[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]-3-piperidin-4-yl-2-pyridin-3-ylpropan-2-ol

1-[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]-3-piperidin-4-yl-2-pyridin-3-ylpropan-2-ol (PubChem CID 67637785) has the molecular formula C28H29ClN2O and a molecular weight of 445.01 g/mol. Its IUPAC name is 1-[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]-3-piperidin-4-yl-2-pyridin-3-ylpropan-2-ol.

Molecular Properties

Compound Name1-[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]-3-piperidin-4-yl-2-pyridin-3-ylpropan-2-ol
PubChem CID67637785
Molecular FormulaC28H29ClN2O
Molecular Weight445.01 g/mol
Exact Mass444.20
IUPAC Name1-[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]-3-piperidin-4-yl-2-pyridin-3-ylpropan-2-ol
SMILESOC(CC1CCNCC1)(C[C@@]12C[C@@H](c3ccccc31)c1ccc(Cl)cc12)c1cccnc1
InChIInChI=1S/C28H29ClN2O/c29-21-7-8-23-24-16-27(26(23)14-21,25-6-2-1-5-22(24)25)18-28(32,20-4-3-11-31-17-20)15-19-9-12-30-13-10-19/h1-8,11,14,17,19,24,30,32H,9-10,12-13,15-16,18H2/t24-,27-,28?/m0/s1
InChIKeyDULAZUFKEGJTPN-USLGXFOBSA-N
XLogP5.54
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.01
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]-3-piperidin-4-yl-2-pyridin-3-ylpropan-2-ol 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 1-[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]-3-piperidin-4-yl-2-pyridin-3-ylpropan-2-ol?
The IUPAC name of 1-[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]-3-piperidin-4-yl-2-pyridin-3-ylpropan-2-ol (CID 67637785) is 1-[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]-3-piperidin-4-yl-2-pyridin-3-ylpropan-2-ol.
What is the SMILES notation for 1-[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]-3-piperidin-4-yl-2-pyridin-3-ylpropan-2-ol?
The canonical SMILES for 1-[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]-3-piperidin-4-yl-2-pyridin-3-ylpropan-2-ol is OC(CC1CCNCC1)(C[C@@]12C[C@@H](c3ccccc31)c1ccc(Cl)cc12)c1cccnc1.
What is the InChIKey of 1-[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]-3-piperidin-4-yl-2-pyridin-3-ylpropan-2-ol?
The InChIKey is DULAZUFKEGJTPN-USLGXFOBSA-N. The full InChI is InChI=1S/C28H29ClN2O/c29-21-7-8-23-24-16-27(26(23)14-21,25-6-2-1-5-22(24)25)18-28(32,20-4-3-11-31-17-20)15-19-9-12-30-13-10-19/h1-8,11,14,17,19,24,30,32H,9-10,12-13,15-16,18H2/t24-,27-,28?/m0/s1.
What are the key properties of 1-[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]-3-piperidin-4-yl-2-pyridin-3-ylpropan-2-ol?
1-[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]-3-piperidin-4-yl-2-pyridin-3-ylpropan-2-ol has a molecular weight of 445.01 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]-3-piperidin-4-yl-2-pyridin-3-ylpropan-2-ol is sourced from PubChem (CID 67637785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).