N-[2-[(1S)-3-[9-[2-(4-cyclohex-2-en-1-ylphenyl)-6-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,2,4b,5,6,7,8,8a-octahydrocarbazol-2-yl]cyclohexyl]cyclohex-3-en-1-yl]cyclohexa-2,4-dien-1-amine

C60H79N3 — CID 130349349

IUPACN-[2-[(1S)-3-[9-[2-(4-cyclohex-2-en-1-ylphenyl)-6-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,2,4b,5,6,7,8,8a-octahydrocarbazol-2-yl]cyclohexyl]cyclohex-3-en-1-yl]cyclohexa-2,4-dien-1-amine
SMILESCN1C(c2ccc(C3C=CCCC3)cc2)CC(N2C3=C(C=CC(C4CCC[C@H](C5C=CCCC5NC5C=CC=CC5)C4)C3)C3CCCCC32)=CC1C1C=CC(C2CCCCC2)=CC1
InChIInChI=1S/C60H79N3/c1-62-58(46-32-28-44(29-33-46)42-16-5-2-6-17-42)40-52(41-59(62)47-34-30-45(31-35-47)43-18-7-3-8-19-43)63-57-27-14-12-25-54(57)55-37-36-49(39-60(55)63)48-20-15-21-50(38-48)53-24-11-13-26-56(53)61-51-22-9-4-10-23-51/h4-5,9-11,16,22,24,28-34,36-37,41-43,47-51,53-54,56-59,61H,2-3,6-8,12-15,17-21,23,25-27,35,38-40H2,1H3/t42?,47?,48?,49?,50-,51?,53?,54?,56?,57?,58?,59?/m0/s1
InChIKeyQXEVVENMVUWPEV-KGWIBXKUSA-N
MW842.31 g/mol
LogP14.54
Rot. Bonds9

About N-[2-[(1S)-3-[9-[2-(4-cyclohex-2-en-1-ylphenyl)-6-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,2,4b,5,6,7,8,8a-octahydrocarbazol-2-yl]cyclohexyl]cyclohex-3-en-1-yl]cyclohexa-2,4-dien-1-amine

N-[2-[(1S)-3-[9-[2-(4-cyclohex-2-en-1-ylphenyl)-6-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,2,4b,5,6,7,8,8a-octahydrocarbazol-2-yl]cyclohexyl]cyclohex-3-en-1-yl]cyclohexa-2,4-dien-1-amine (PubChem CID 130349349) has the molecular formula C60H79N3 and a molecular weight of 842.31 g/mol. Its IUPAC name is N-[2-[(1S)-3-[9-[2-(4-cyclohex-2-en-1-ylphenyl)-6-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,2,4b,5,6,7,8,8a-octahydrocarbazol-2-yl]cyclohexyl]cyclohex-3-en-1-yl]cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound NameN-[2-[(1S)-3-[9-[2-(4-cyclohex-2-en-1-ylphenyl)-6-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,2,4b,5,6,7,8,8a-octahydrocarbazol-2-yl]cyclohexyl]cyclohex-3-en-1-yl]cyclohexa-2,4-dien-1-amine
PubChem CID130349349
Molecular FormulaC60H79N3
Molecular Weight842.31 g/mol
Exact Mass841.63
IUPAC NameN-[2-[(1S)-3-[9-[2-(4-cyclohex-2-en-1-ylphenyl)-6-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,2,4b,5,6,7,8,8a-octahydrocarbazol-2-yl]cyclohexyl]cyclohex-3-en-1-yl]cyclohexa-2,4-dien-1-amine
SMILESCN1C(c2ccc(C3C=CCCC3)cc2)CC(N2C3=C(C=CC(C4CCC[C@H](C5C=CCCC5NC5C=CC=CC5)C4)C3)C3CCCCC32)=CC1C1C=CC(C2CCCCC2)=CC1
InChIInChI=1S/C60H79N3/c1-62-58(46-32-28-44(29-33-46)42-16-5-2-6-17-42)40-52(41-59(62)47-34-30-45(31-35-47)43-18-7-3-8-19-43)63-57-27-14-12-25-54(57)55-37-36-49(39-60(55)63)48-20-15-21-50(38-48)53-24-11-13-26-56(53)61-51-22-9-4-10-23-51/h4-5,9-11,16,22,24,28-34,36-37,41-43,47-51,53-54,56-59,61H,2-3,6-8,12-15,17-21,23,25-27,35,38-40H2,1H3/t42?,47?,48?,49?,50-,51?,53?,54?,56?,57?,58?,59?/m0/s1
InChIKeyQXEVVENMVUWPEV-KGWIBXKUSA-N
XLogP14.54
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.31
LogP ≤ 514.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[2-[(1S)-3-[9-[2-(4-cyclohex-2-en-1-ylphenyl)-6-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,2,4b,5,6,7,8,8a-octahydrocarbazol-2-yl]cyclohexyl]cyclohex-3-en-1-yl]cyclohexa-2,4-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S)-3-[9-[2-(4-cyclohex-2-en-1-ylphenyl)-6-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,2,4b,5,6,7,8,8a-octahydrocarbazol-2-yl]cyclohexyl]cyclohex-3-en-1-yl]cyclohexa-2,4-dien-1-amine?
The IUPAC name of N-[2-[(1S)-3-[9-[2-(4-cyclohex-2-en-1-ylphenyl)-6-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,2,4b,5,6,7,8,8a-octahydrocarbazol-2-yl]cyclohexyl]cyclohex-3-en-1-yl]cyclohexa-2,4-dien-1-amine (CID 130349349) is N-[2-[(1S)-3-[9-[2-(4-cyclohex-2-en-1-ylphenyl)-6-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,2,4b,5,6,7,8,8a-octahydrocarbazol-2-yl]cyclohexyl]cyclohex-3-en-1-yl]cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for N-[2-[(1S)-3-[9-[2-(4-cyclohex-2-en-1-ylphenyl)-6-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,2,4b,5,6,7,8,8a-octahydrocarbazol-2-yl]cyclohexyl]cyclohex-3-en-1-yl]cyclohexa-2,4-dien-1-amine?
The canonical SMILES for N-[2-[(1S)-3-[9-[2-(4-cyclohex-2-en-1-ylphenyl)-6-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,2,4b,5,6,7,8,8a-octahydrocarbazol-2-yl]cyclohexyl]cyclohex-3-en-1-yl]cyclohexa-2,4-dien-1-amine is CN1C(c2ccc(C3C=CCCC3)cc2)CC(N2C3=C(C=CC(C4CCC[C@H](C5C=CCCC5NC5C=CC=CC5)C4)C3)C3CCCCC32)=CC1C1C=CC(C2CCCCC2)=CC1.
What is the InChIKey of N-[2-[(1S)-3-[9-[2-(4-cyclohex-2-en-1-ylphenyl)-6-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,2,4b,5,6,7,8,8a-octahydrocarbazol-2-yl]cyclohexyl]cyclohex-3-en-1-yl]cyclohexa-2,4-dien-1-amine?
The InChIKey is QXEVVENMVUWPEV-KGWIBXKUSA-N. The full InChI is InChI=1S/C60H79N3/c1-62-58(46-32-28-44(29-33-46)42-16-5-2-6-17-42)40-52(41-59(62)47-34-30-45(31-35-47)43-18-7-3-8-19-43)63-57-27-14-12-25-54(57)55-37-36-49(39-60(55)63)48-20-15-21-50(38-48)53-24-11-13-26-56(53)61-51-22-9-4-10-23-51/h4-5,9-11,16,22,24,28-34,36-37,41-43,47-51,53-54,56-59,61H,2-3,6-8,12-15,17-21,23,25-27,35,38-40H2,1H3/t42?,47?,48?,49?,50-,51?,53?,54?,56?,57?,58?,59?/m0/s1.
What are the key properties of N-[2-[(1S)-3-[9-[2-(4-cyclohex-2-en-1-ylphenyl)-6-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,2,4b,5,6,7,8,8a-octahydrocarbazol-2-yl]cyclohexyl]cyclohex-3-en-1-yl]cyclohexa-2,4-dien-1-amine?
N-[2-[(1S)-3-[9-[2-(4-cyclohex-2-en-1-ylphenyl)-6-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,2,4b,5,6,7,8,8a-octahydrocarbazol-2-yl]cyclohexyl]cyclohex-3-en-1-yl]cyclohexa-2,4-dien-1-amine has a molecular weight of 842.31 g/mol, XLogP of 14.54, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S)-3-[9-[2-(4-cyclohex-2-en-1-ylphenyl)-6-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-1,2,4b,5,6,7,8,8a-octahydrocarbazol-2-yl]cyclohexyl]cyclohex-3-en-1-yl]cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 130349349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).