8-(3-bicyclo[3.2.1]octa-1,6-dienyl)-5-(5-cyclobutyl-3-methyl-2-propylhex-4-enyl)-3-ethenyl-2-ethyl-7-methyl-4-pentan-3-yl-2,3,5,6,7,8-hexahydro-1,6-naphthyridine

C40H62N2 — CID 91223107

IUPAC8-(3-bicyclo[3.2.1]octa-1,6-dienyl)-5-(5-cyclobutyl-3-methyl-2-propylhex-4-enyl)-3-ethenyl-2-ethyl-7-methyl-4-pentan-3-yl-2,3,5,6,7,8-hexahydro-1,6-naphthyridine
SMILESC=CC1C(C(CC)CC)=C2C(=NC1CC)C(C1C=C3C=CC(C3)C1)C(C)NC2CC(CCC)C(C)C=C(C)C1CCC1
InChIInChI=1S/C40H62N2/c1-9-15-32(26(7)20-25(6)31-16-14-17-31)24-36-39-38(30(10-2)11-3)34(12-4)35(13-5)42-40(39)37(27(8)41-36)33-22-28-18-19-29(21-28)23-33/h12,18-20,22,26-27,29-37,41H,4,9-11,13-17,21,23-24H2,1-3,5-8H3
InChIKeyYQLKNLLJRZFGNN-UHFFFAOYSA-N
MW570.95 g/mol
LogP10.44
Rot. Bonds13

About 8-(3-bicyclo[3.2.1]octa-1,6-dienyl)-5-(5-cyclobutyl-3-methyl-2-propylhex-4-enyl)-3-ethenyl-2-ethyl-7-methyl-4-pentan-3-yl-2,3,5,6,7,8-hexahydro-1,6-naphthyridine

8-(3-bicyclo[3.2.1]octa-1,6-dienyl)-5-(5-cyclobutyl-3-methyl-2-propylhex-4-enyl)-3-ethenyl-2-ethyl-7-methyl-4-pentan-3-yl-2,3,5,6,7,8-hexahydro-1,6-naphthyridine (PubChem CID 91223107) has the molecular formula C40H62N2 and a molecular weight of 570.95 g/mol. Its IUPAC name is 8-(3-bicyclo[3.2.1]octa-1,6-dienyl)-5-(5-cyclobutyl-3-methyl-2-propylhex-4-enyl)-3-ethenyl-2-ethyl-7-methyl-4-pentan-3-yl-2,3,5,6,7,8-hexahydro-1,6-naphthyridine.

Molecular Properties

Compound Name8-(3-bicyclo[3.2.1]octa-1,6-dienyl)-5-(5-cyclobutyl-3-methyl-2-propylhex-4-enyl)-3-ethenyl-2-ethyl-7-methyl-4-pentan-3-yl-2,3,5,6,7,8-hexahydro-1,6-naphthyridine
PubChem CID91223107
Molecular FormulaC40H62N2
Molecular Weight570.95 g/mol
Exact Mass570.49
IUPAC Name8-(3-bicyclo[3.2.1]octa-1,6-dienyl)-5-(5-cyclobutyl-3-methyl-2-propylhex-4-enyl)-3-ethenyl-2-ethyl-7-methyl-4-pentan-3-yl-2,3,5,6,7,8-hexahydro-1,6-naphthyridine
SMILESC=CC1C(C(CC)CC)=C2C(=NC1CC)C(C1C=C3C=CC(C3)C1)C(C)NC2CC(CCC)C(C)C=C(C)C1CCC1
InChIInChI=1S/C40H62N2/c1-9-15-32(26(7)20-25(6)31-16-14-17-31)24-36-39-38(30(10-2)11-3)34(12-4)35(13-5)42-40(39)37(27(8)41-36)33-22-28-18-19-29(21-28)23-33/h12,18-20,22,26-27,29-37,41H,4,9-11,13-17,21,23-24H2,1-3,5-8H3
InChIKeyYQLKNLLJRZFGNN-UHFFFAOYSA-N
XLogP10.44
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.95
LogP ≤ 510.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-(3-bicyclo[3.2.1]octa-1,6-dienyl)-5-(5-cyclobutyl-3-methyl-2-propylhex-4-enyl)-3-ethenyl-2-ethyl-7-methyl-4-pentan-3-yl-2,3,5,6,7,8-hexahydro-1,6-naphthyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,16-Diazatetracyclo[7.6.1.02,7.010,15]hexadeca-3,6,10,12-tetraene
CID 56994580
N-[2-[6-(cyclohexen-1-yl)cyclohexen-1-yl]-2-[(6E)-6-[1-[4-[5-(4-methylcyclohepta-1,3-dien-1-yl)-2H-pyrrol-3-yl]cyclohexa-1,3-dien-1-yl]ethylidene]cyclohexa-2,4-dien-1-yl]ethyl]-1,2,3,4,5,6,7,8-octahydronaphthalen-1-amine
CID 88530133
N-[(Z)-2-[5-[(Z)-but-1-enyl]cyclohexa-1,3-dien-1-yl]-5-[4-[(2Z,6E)-6-ethyl-1-iminoundeca-2,6-dien-2-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]hex-2-enyl]cyclohexa-2,4-dien-1-amine
CID 88530218
(6R)-6-[(3E,5Z)-7-[(1R)-5-[(1S)-4-[(1S)-4-(azetidin-2-yl)cyclohex-2-en-1-yl]cyclohex-2-en-1-yl]cyclohex-3-en-1-yl]-7-iminohepta-1,3,5-trien-2-yl]cyclohexa-2,4-dien-1-amine
CID 117907766
N-[(1E)-1-(2-ethenyliminocyclopent-3-en-1-ylidene)ethyl]-3-[(4-methyl-7-piperidin-1-yl-4aH-quinoxalin-5-yl)methyl]cyclobutan-1-amine
CID 139419885
3-[4-(5-cyclohex-2-en-1-yl-3-ethyl-2H-pyrrol-2-yl)cyclohex-2-en-1-yl]-1,2,3,6-tetrahydropyridine
CID 156316119
(6Z)-3-[(2R,5S)-5-methylpiperidin-2-yl]-6-[(2R)-2-[(4S)-1,2,2-trimethylpiperidin-4-yl]propylidene]cyclohexa-2,4-dien-1-imine
CID 170083440
4-[7-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydro-2H-pyrrol-5-yl]cyclododecyl]piperidine
CID 174330256
(6Z)-6-[2-[[(3E,6R,7S,8R)-6-[3-[(2S,4R,7Z)-15-(1,5,6,8a-tetrahydronaphthalen-1-yl)-3,4-dimethyl-16-azatricyclo[10.4.1.02,9]heptadeca-7,10,13-trien-6-yl]-3,6-dihydro-2H-azepin-6-yl]-7,8-dimethylcyclonon-3-en-1-yl]methyl]cyclohex-3-en-1-ylidene]cyclohex-2-en-1-imine
CID 174354259
1-[(2E)-2-[[(6S)-6-[3-[[6-ethenyl-3-[3-imino-3-(1,2,3,6-tetrahydropyridin-5-yl)propyl]cyclohexa-2,4-dien-1-yl]iminomethyl]cyclohexa-1,5-dien-1-yl]piperidin-2-yl]methylidene]cyclohex-3-en-1-yl]-3-[(2S)-2-methylcyclohexyl]propan-1-amine
CID 174354480
1,1-bis(3-methylidenepent-4-enyl)-3,4,4a,5,6,6a-hexahydro-2H-2,7-phenanthroline
CID 176088918

Frequently Asked Questions

What is the IUPAC name of 8-(3-bicyclo[3.2.1]octa-1,6-dienyl)-5-(5-cyclobutyl-3-methyl-2-propylhex-4-enyl)-3-ethenyl-2-ethyl-7-methyl-4-pentan-3-yl-2,3,5,6,7,8-hexahydro-1,6-naphthyridine?
The IUPAC name of 8-(3-bicyclo[3.2.1]octa-1,6-dienyl)-5-(5-cyclobutyl-3-methyl-2-propylhex-4-enyl)-3-ethenyl-2-ethyl-7-methyl-4-pentan-3-yl-2,3,5,6,7,8-hexahydro-1,6-naphthyridine (CID 91223107) is 8-(3-bicyclo[3.2.1]octa-1,6-dienyl)-5-(5-cyclobutyl-3-methyl-2-propylhex-4-enyl)-3-ethenyl-2-ethyl-7-methyl-4-pentan-3-yl-2,3,5,6,7,8-hexahydro-1,6-naphthyridine.
What is the SMILES notation for 8-(3-bicyclo[3.2.1]octa-1,6-dienyl)-5-(5-cyclobutyl-3-methyl-2-propylhex-4-enyl)-3-ethenyl-2-ethyl-7-methyl-4-pentan-3-yl-2,3,5,6,7,8-hexahydro-1,6-naphthyridine?
The canonical SMILES for 8-(3-bicyclo[3.2.1]octa-1,6-dienyl)-5-(5-cyclobutyl-3-methyl-2-propylhex-4-enyl)-3-ethenyl-2-ethyl-7-methyl-4-pentan-3-yl-2,3,5,6,7,8-hexahydro-1,6-naphthyridine is C=CC1C(C(CC)CC)=C2C(=NC1CC)C(C1C=C3C=CC(C3)C1)C(C)NC2CC(CCC)C(C)C=C(C)C1CCC1.
What is the InChIKey of 8-(3-bicyclo[3.2.1]octa-1,6-dienyl)-5-(5-cyclobutyl-3-methyl-2-propylhex-4-enyl)-3-ethenyl-2-ethyl-7-methyl-4-pentan-3-yl-2,3,5,6,7,8-hexahydro-1,6-naphthyridine?
The InChIKey is YQLKNLLJRZFGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62N2/c1-9-15-32(26(7)20-25(6)31-16-14-17-31)24-36-39-38(30(10-2)11-3)34(12-4)35(13-5)42-40(39)37(27(8)41-36)33-22-28-18-19-29(21-28)23-33/h12,18-20,22,26-27,29-37,41H,4,9-11,13-17,21,23-24H2,1-3,5-8H3.
What are the key properties of 8-(3-bicyclo[3.2.1]octa-1,6-dienyl)-5-(5-cyclobutyl-3-methyl-2-propylhex-4-enyl)-3-ethenyl-2-ethyl-7-methyl-4-pentan-3-yl-2,3,5,6,7,8-hexahydro-1,6-naphthyridine?
8-(3-bicyclo[3.2.1]octa-1,6-dienyl)-5-(5-cyclobutyl-3-methyl-2-propylhex-4-enyl)-3-ethenyl-2-ethyl-7-methyl-4-pentan-3-yl-2,3,5,6,7,8-hexahydro-1,6-naphthyridine has a molecular weight of 570.95 g/mol, XLogP of 10.44, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bicyclo[3.2.1]octa-1,6-dienyl)-5-(5-cyclobutyl-3-methyl-2-propylhex-4-enyl)-3-ethenyl-2-ethyl-7-methyl-4-pentan-3-yl-2,3,5,6,7,8-hexahydro-1,6-naphthyridine is sourced from PubChem (CID 91223107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).