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

C27H25ClN2O — CID 67637424

IUPAC[(1R,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(N1CCC(Cc2cccnc2)CC1)[C@]12C[C@@H](c3ccccc31)c1ccc(Cl)cc12
InChIInChI=1S/C27H25ClN2O/c28-20-7-8-22-23-16-27(25(22)15-20,24-6-2-1-5-21(23)24)26(31)30-12-9-18(10-13-30)14-19-4-3-11-29-17-19/h1-8,11,15,17-18,23H,9-10,12-14,16H2/t23-,27+/m0/s1
InChIKeyAIUVEVBEWUIUCG-WNCULLNHSA-N
MW428.96 g/mol
LogP5.35
Rot. Bonds3

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

[(1R,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone (PubChem CID 67637424) has the molecular formula C27H25ClN2O and a molecular weight of 428.96 g/mol. Its IUPAC name is [(1R,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone
PubChem CID67637424
Molecular FormulaC27H25ClN2O
Molecular Weight428.96 g/mol
Exact Mass428.17
IUPAC Name[(1R,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(N1CCC(Cc2cccnc2)CC1)[C@]12C[C@@H](c3ccccc31)c1ccc(Cl)cc12
InChIInChI=1S/C27H25ClN2O/c28-20-7-8-22-23-16-27(25(22)15-20,24-6-2-1-5-21(23)24)26(31)30-12-9-18(10-13-30)14-19-4-3-11-29-17-19/h1-8,11,15,17-18,23H,9-10,12-14,16H2/t23-,27+/m0/s1
InChIKeyAIUVEVBEWUIUCG-WNCULLNHSA-N
XLogP5.35
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.96
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1R,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone with MolForge

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Related Compounds

(3-hydroxy-3-methylcyclobutyl)-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone
CID 170372559
[4-(pyridin-3-ylmethyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 136519932
[3-(aminomethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone;dihydrochloride
CID 154911472
[(3S)-1-ethyl-3-methylpiperidin-3-yl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone
CID 126435090
(4R)-1-methyl-4-[4-(pyridin-3-ylmethyl)piperidine-1-carbonyl]-3,4-dihydroquinolin-2-one
CID 126438660
2-hydroxy-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone
CID 110269394
(4-benzylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 669081
[4-(2-aminoethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone;dihydrochloride
CID 154909016
(R)-[1-[[(8R)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperidin-4-yl]-pyridin-3-ylmethanol
CID 66922921
[(2S)-oxolan-2-yl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone
CID 136580768
2-(oxan-3-yl)-1-[4-(pyridin-3-ylmethyl)piperidin-1-yl]ethanone
CID 119068773
(1-benzyl-5-methylpyrazol-4-yl)-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone
CID 75440738

Frequently Asked Questions

What is the IUPAC name of [(1R,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of [(1R,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone (CID 67637424) is [(1R,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [(1R,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for [(1R,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone is O=C(N1CCC(Cc2cccnc2)CC1)[C@]12C[C@@H](c3ccccc31)c1ccc(Cl)cc12.
What is the InChIKey of [(1R,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is AIUVEVBEWUIUCG-WNCULLNHSA-N. The full InChI is InChI=1S/C27H25ClN2O/c28-20-7-8-22-23-16-27(25(22)15-20,24-6-2-1-5-21(23)24)26(31)30-12-9-18(10-13-30)14-19-4-3-11-29-17-19/h1-8,11,15,17-18,23H,9-10,12-14,16H2/t23-,27+/m0/s1.
What are the key properties of [(1R,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone?
[(1R,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 428.96 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 67637424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).