4-[(4Z)-5-(2,6-dimethyl-3-propan-2-ylcyclohexen-1-yl)penta-1,2,4-trien-3-yl]-7-methyl-10-propan-2-yl-5,6,7,8,9,10-hexahydro-1-benzazocine

C31H45N — CID 123304110

IUPAC4-[(4Z)-5-(2,6-dimethyl-3-propan-2-ylcyclohexen-1-yl)penta-1,2,4-trien-3-yl]-7-methyl-10-propan-2-yl-5,6,7,8,9,10-hexahydro-1-benzazocine
SMILESC=C=C(/C=C\C1=C(C)C(C(C)C)CCC1C)C1=C/C=N\C2=C(CC1)C(C)CCC2C(C)C
InChIInChI=1S/C31H45N/c1-9-25(12-16-29-22(6)10-14-27(20(2)3)24(29)8)26-13-17-30-23(7)11-15-28(21(4)5)31(30)32-19-18-26/h12,16,18-23,27-28H,1,10-11,13-15,17H2,2-8H3/b16-12-,26-18?,32-19-
InChIKeyIAZKWPPSXSASSS-UXHGUMAFSA-N
MW431.71 g/mol
LogP9.02
Rot. Bonds5

About 4-[(4Z)-5-(2,6-dimethyl-3-propan-2-ylcyclohexen-1-yl)penta-1,2,4-trien-3-yl]-7-methyl-10-propan-2-yl-5,6,7,8,9,10-hexahydro-1-benzazocine

4-[(4Z)-5-(2,6-dimethyl-3-propan-2-ylcyclohexen-1-yl)penta-1,2,4-trien-3-yl]-7-methyl-10-propan-2-yl-5,6,7,8,9,10-hexahydro-1-benzazocine (PubChem CID 123304110) has the molecular formula C31H45N and a molecular weight of 431.71 g/mol. Its IUPAC name is 4-[(4Z)-5-(2,6-dimethyl-3-propan-2-ylcyclohexen-1-yl)penta-1,2,4-trien-3-yl]-7-methyl-10-propan-2-yl-5,6,7,8,9,10-hexahydro-1-benzazocine.

Molecular Properties

Compound Name4-[(4Z)-5-(2,6-dimethyl-3-propan-2-ylcyclohexen-1-yl)penta-1,2,4-trien-3-yl]-7-methyl-10-propan-2-yl-5,6,7,8,9,10-hexahydro-1-benzazocine
PubChem CID123304110
Molecular FormulaC31H45N
Molecular Weight431.71 g/mol
Exact Mass431.36
IUPAC Name4-[(4Z)-5-(2,6-dimethyl-3-propan-2-ylcyclohexen-1-yl)penta-1,2,4-trien-3-yl]-7-methyl-10-propan-2-yl-5,6,7,8,9,10-hexahydro-1-benzazocine
SMILESC=C=C(/C=C\C1=C(C)C(C(C)C)CCC1C)C1=C/C=N\C2=C(CC1)C(C)CCC2C(C)C
InChIInChI=1S/C31H45N/c1-9-25(12-16-29-22(6)10-14-27(20(2)3)24(29)8)26-13-17-30-23(7)11-15-28(21(4)5)31(30)32-19-18-26/h12,16,18-23,27-28H,1,10-11,13-15,17H2,2-8H3/b16-12-,26-18?,32-19-
InChIKeyIAZKWPPSXSASSS-UXHGUMAFSA-N
XLogP9.02
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.71
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[(4Z)-5-(2,6-dimethyl-3-propan-2-ylcyclohexen-1-yl)penta-1,2,4-trien-3-yl]-7-methyl-10-propan-2-yl-5,6,7,8,9,10-hexahydro-1-benzazocine with MolForge

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Launch Full Analysis

Related Compounds

4-[(2-fluoro-5-prop-2-enylcyclohexa-2,4-dien-1-yl)methyl]-3-methyl-2-[(Z)-2-methylpent-1-enyl]-2,3-dihydropyridine
CID 134299385
N-[(E,4R)-2-fluoro-4-[(1S)-2-(2-fluoropropyl)cyclohepta-2,4-dien-1-yl]pent-2-en-3-yl]ethanimine
CID 168197131
8-Pentyl-6,7,8,8a-tetrahydroquinoline
CID 57045796
4-[4-[10-(4-Cyclohexyl-2,3-dihydronaphthalen-1-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-2-methyl-2,3-dihydropyridine
CID 88488240
5,8-Dimethyl-4a,5,6,7-tetrahydroquinoline
CID 89495214
(2Z)-1-[(4aE)-4-[(Z)-1-(prop-2-enylideneamino)prop-1-enyl]-6,7,8,9,10,10a-hexahydrocycloocta[d]pyridazin-1-yl]-N-methylpenta-2,4-dien-1-imine
CID 90183122
1-Methyl-10-(3-methylpentyl)-3,4,8,9-tetrahydrocycloocta[c]pyridine
CID 91269631
N-[6-but-1-en-2-yl-3-methylidene-4-(3-methylpentan-3-yl)undec-6-enyl]prop-2-en-1-imine
CID 91378339
(6S)-6-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-2-methylidene-4,5,6,7,8,9-hexahydro-3H-azecine
CID 121313684
6-Propyl-4a,5-dihydroquinoline
CID 123483212
(8E)-10-ethyl-4-methyl-8-pentylidene-6-azatricyclo[9.4.1.02,7]hexadeca-6,11(16),12-triene
CID 123501414
7-ethyl-4-ethylidene-6-hexan-3-yl-N-methyldec-2-en-1-imine
CID 123545516

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-5-(2,6-dimethyl-3-propan-2-ylcyclohexen-1-yl)penta-1,2,4-trien-3-yl]-7-methyl-10-propan-2-yl-5,6,7,8,9,10-hexahydro-1-benzazocine?
The IUPAC name of 4-[(4Z)-5-(2,6-dimethyl-3-propan-2-ylcyclohexen-1-yl)penta-1,2,4-trien-3-yl]-7-methyl-10-propan-2-yl-5,6,7,8,9,10-hexahydro-1-benzazocine (CID 123304110) is 4-[(4Z)-5-(2,6-dimethyl-3-propan-2-ylcyclohexen-1-yl)penta-1,2,4-trien-3-yl]-7-methyl-10-propan-2-yl-5,6,7,8,9,10-hexahydro-1-benzazocine.
What is the SMILES notation for 4-[(4Z)-5-(2,6-dimethyl-3-propan-2-ylcyclohexen-1-yl)penta-1,2,4-trien-3-yl]-7-methyl-10-propan-2-yl-5,6,7,8,9,10-hexahydro-1-benzazocine?
The canonical SMILES for 4-[(4Z)-5-(2,6-dimethyl-3-propan-2-ylcyclohexen-1-yl)penta-1,2,4-trien-3-yl]-7-methyl-10-propan-2-yl-5,6,7,8,9,10-hexahydro-1-benzazocine is C=C=C(/C=C\C1=C(C)C(C(C)C)CCC1C)C1=C/C=N\C2=C(CC1)C(C)CCC2C(C)C.
What is the InChIKey of 4-[(4Z)-5-(2,6-dimethyl-3-propan-2-ylcyclohexen-1-yl)penta-1,2,4-trien-3-yl]-7-methyl-10-propan-2-yl-5,6,7,8,9,10-hexahydro-1-benzazocine?
The InChIKey is IAZKWPPSXSASSS-UXHGUMAFSA-N. The full InChI is InChI=1S/C31H45N/c1-9-25(12-16-29-22(6)10-14-27(20(2)3)24(29)8)26-13-17-30-23(7)11-15-28(21(4)5)31(30)32-19-18-26/h12,16,18-23,27-28H,1,10-11,13-15,17H2,2-8H3/b16-12-,26-18?,32-19-.
What are the key properties of 4-[(4Z)-5-(2,6-dimethyl-3-propan-2-ylcyclohexen-1-yl)penta-1,2,4-trien-3-yl]-7-methyl-10-propan-2-yl-5,6,7,8,9,10-hexahydro-1-benzazocine?
4-[(4Z)-5-(2,6-dimethyl-3-propan-2-ylcyclohexen-1-yl)penta-1,2,4-trien-3-yl]-7-methyl-10-propan-2-yl-5,6,7,8,9,10-hexahydro-1-benzazocine has a molecular weight of 431.71 g/mol, XLogP of 9.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-5-(2,6-dimethyl-3-propan-2-ylcyclohexen-1-yl)penta-1,2,4-trien-3-yl]-7-methyl-10-propan-2-yl-5,6,7,8,9,10-hexahydro-1-benzazocine is sourced from PubChem (CID 123304110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).