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

C27H27ClN2O — CID 142637516

IUPAC3-[[1-[[(1R,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperidin-4-yl]methyl]-1H-pyridin-2-one
SMILESO=c1[nH]cccc1CC1CCN(C[C@]23C[C@@H](c4ccccc42)c2ccc(Cl)cc23)CC1
InChIInChI=1S/C27H27ClN2O/c28-20-7-8-22-23-16-27(25(22)15-20,24-6-2-1-5-21(23)24)17-30-12-9-18(10-13-30)14-19-4-3-11-29-26(19)31/h1-8,11,15,18,23H,9-10,12-14,16-17H2,(H,29,31)/t23-,27+/m0/s1
InChIKeyRUGKKMPAGMRECE-WNCULLNHSA-N
MW430.98 g/mol
LogP5.12
Rot. Bonds4

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

3-[[1-[[(1R,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperidin-4-yl]methyl]-1H-pyridin-2-one (PubChem CID 142637516) has the molecular formula C27H27ClN2O and a molecular weight of 430.98 g/mol. Its IUPAC name is 3-[[1-[[(1R,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperidin-4-yl]methyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[1-[[(1R,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperidin-4-yl]methyl]-1H-pyridin-2-one
PubChem CID142637516
Molecular FormulaC27H27ClN2O
Molecular Weight430.98 g/mol
Exact Mass430.18
IUPAC Name3-[[1-[[(1R,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperidin-4-yl]methyl]-1H-pyridin-2-one
SMILESO=c1[nH]cccc1CC1CCN(C[C@]23C[C@@H](c4ccccc42)c2ccc(Cl)cc23)CC1
InChIInChI=1S/C27H27ClN2O/c28-20-7-8-22-23-16-27(25(22)15-20,24-6-2-1-5-21(23)24)17-30-12-9-18(10-13-30)14-19-4-3-11-29-26(19)31/h1-8,11,15,18,23H,9-10,12-14,16-17H2,(H,29,31)/t23-,27+/m0/s1
InChIKeyRUGKKMPAGMRECE-WNCULLNHSA-N
XLogP5.12
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.98
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[[(1R,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperidin-4-yl]methyl]-1H-pyridin-2-one?
The IUPAC name of 3-[[1-[[(1R,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperidin-4-yl]methyl]-1H-pyridin-2-one (CID 142637516) is 3-[[1-[[(1R,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperidin-4-yl]methyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[[1-[[(1R,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperidin-4-yl]methyl]-1H-pyridin-2-one?
The canonical SMILES for 3-[[1-[[(1R,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperidin-4-yl]methyl]-1H-pyridin-2-one is O=c1[nH]cccc1CC1CCN(C[C@]23C[C@@H](c4ccccc42)c2ccc(Cl)cc23)CC1.
What is the InChIKey of 3-[[1-[[(1R,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperidin-4-yl]methyl]-1H-pyridin-2-one?
The InChIKey is RUGKKMPAGMRECE-WNCULLNHSA-N. The full InChI is InChI=1S/C27H27ClN2O/c28-20-7-8-22-23-16-27(25(22)15-20,24-6-2-1-5-21(23)24)17-30-12-9-18(10-13-30)14-19-4-3-11-29-26(19)31/h1-8,11,15,18,23H,9-10,12-14,16-17H2,(H,29,31)/t23-,27+/m0/s1.
What are the key properties of 3-[[1-[[(1R,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperidin-4-yl]methyl]-1H-pyridin-2-one?
3-[[1-[[(1R,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperidin-4-yl]methyl]-1H-pyridin-2-one has a molecular weight of 430.98 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[[(1R,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperidin-4-yl]methyl]-1H-pyridin-2-one is sourced from PubChem (CID 142637516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).