N-[(E)-5-(4-cyclohexa-2,4-dien-1-yl-1,7,8,8a-tetrahydronaphthalen-1-yl)-2-[3-(2,5-dihydro-1H-pyrrol-2-yl)cyclohexa-1,5-dien-1-yl]hex-4-enyl]-3,4,4a,5,6,8a-hexahydronaphthalen-2-amine

C42H52N2 — CID 67951502

IUPACN-[(E)-5-(4-cyclohexa-2,4-dien-1-yl-1,7,8,8a-tetrahydronaphthalen-1-yl)-2-[3-(2,5-dihydro-1H-pyrrol-2-yl)cyclohexa-1,5-dien-1-yl]hex-4-enyl]-3,4,4a,5,6,8a-hexahydronaphthalen-2-amine
SMILESC/C(=C\CC(CNC1=CC2C=CCCC2CC1)C3=CC(CC=C3)C4C=CCN4)/C5C=CC(=C6C5CCC=C6)C7CC=CC=C7
InChIInChI=1S/C42H52N2/c1-30(38-24-25-39(32-12-3-2-4-13-32)41-18-8-7-17-40(38)41)20-21-36(33-15-9-16-35(27-33)42-19-10-26-43-42)29-44-37-23-22-31-11-5-6-14-34(31)28-37/h2-4,6,8-10,12,14-15,18-20,24-25,27-28,31-32,34-36,38,40,42-44H,5,7,11,13,16-17,21-23,26,29H2,1H3/b30-20+
InChIKeyRDBAWDYLTMVMMY-TWKHWXDSSA-N
MW584.90 g/mol
LogP9.30
Rot. Bonds9

About N-[(E)-5-(4-cyclohexa-2,4-dien-1-yl-1,7,8,8a-tetrahydronaphthalen-1-yl)-2-[3-(2,5-dihydro-1H-pyrrol-2-yl)cyclohexa-1,5-dien-1-yl]hex-4-enyl]-3,4,4a,5,6,8a-hexahydronaphthalen-2-amine

N-[(E)-5-(4-cyclohexa-2,4-dien-1-yl-1,7,8,8a-tetrahydronaphthalen-1-yl)-2-[3-(2,5-dihydro-1H-pyrrol-2-yl)cyclohexa-1,5-dien-1-yl]hex-4-enyl]-3,4,4a,5,6,8a-hexahydronaphthalen-2-amine (PubChem CID 67951502) has the molecular formula C42H52N2 and a molecular weight of 584.90 g/mol. Its IUPAC name is N-[(E)-5-(4-cyclohexa-2,4-dien-1-yl-1,7,8,8a-tetrahydronaphthalen-1-yl)-2-[3-(2,5-dihydro-1H-pyrrol-2-yl)cyclohexa-1,5-dien-1-yl]hex-4-enyl]-3,4,4a,5,6,8a-hexahydronaphthalen-2-amine.

Molecular Properties

Compound NameN-[(E)-5-(4-cyclohexa-2,4-dien-1-yl-1,7,8,8a-tetrahydronaphthalen-1-yl)-2-[3-(2,5-dihydro-1H-pyrrol-2-yl)cyclohexa-1,5-dien-1-yl]hex-4-enyl]-3,4,4a,5,6,8a-hexahydronaphthalen-2-amine
PubChem CID67951502
Molecular FormulaC42H52N2
Molecular Weight584.90 g/mol
Exact Mass584.41
IUPAC NameN-[(E)-5-(4-cyclohexa-2,4-dien-1-yl-1,7,8,8a-tetrahydronaphthalen-1-yl)-2-[3-(2,5-dihydro-1H-pyrrol-2-yl)cyclohexa-1,5-dien-1-yl]hex-4-enyl]-3,4,4a,5,6,8a-hexahydronaphthalen-2-amine
SMILESC/C(=C\CC(CNC1=CC2C=CCCC2CC1)C3=CC(CC=C3)C4C=CCN4)/C5C=CC(=C6C5CCC=C6)C7CC=CC=C7
InChIInChI=1S/C42H52N2/c1-30(38-24-25-39(32-12-3-2-4-13-32)41-18-8-7-17-40(38)41)20-21-36(33-15-9-16-35(27-33)42-19-10-26-43-42)29-44-37-23-22-31-11-5-6-14-34(31)28-37/h2-4,6,8-10,12,14-15,18-20,24-25,27-28,31-32,34-36,38,40,42-44H,5,7,11,13,16-17,21-23,26,29H2,1H3/b30-20+
InChIKeyRDBAWDYLTMVMMY-TWKHWXDSSA-N
XLogP9.30
TPSA24.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms44
Complexity1400

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.90
LogP ≤ 59.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(E)-5-(4-cyclohexa-2,4-dien-1-yl-1,7,8,8a-tetrahydronaphthalen-1-yl)-2-[3-(2,5-dihydro-1H-pyrrol-2-yl)cyclohexa-1,5-dien-1-yl]hex-4-enyl]-3,4,4a,5,6,8a-hexahydronaphthalen-2-amine with MolForge

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Related Compounds

N-(3-cyclohexa-1,5-dien-1-ylcyclohex-3-en-1-yl)-9-[4-[2-(1-fluoroethyl)-3,4,4a,8a-tetrahydronaphthalen-1-yl]cyclohexen-1-yl]-4,4a,4b,5,8,8a-hexahydrocarbazol-4-amine
CID 89531102
N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-[4-[(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)amino]-6-fluorocyclohex-2-en-1-yl]-3-fluorocyclohexa-2,4-dien-1-amine
CID 166648067
(E)-N-[4-tert-butyl-6-(6-fluorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-N'-(5,8-dimethyl-1,2,5,6,7,8-hexahydronaphthalen-2-yl)prop-1-ene-1,3-diamine
CID 167385561
3-Methyl-11H-pyrido(4,3-a)carbazolium iodide
CID 149177
4-Methyl-7H-pyrido(2,3-c)carbazolium iodide
CID 153663
4-Ethyl-6-methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,12-tetraene
CID 20505336
4,6-Dimethyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,12-tetraene
CID 20505352
4-Methyl-6-prop-2-enyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,12-tetraene
CID 20505365
4-Methyl-5-prop-2-enyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-triene
CID 20505368
4-N-(4,4a-dihydronaphthalen-1-yl)-1-N-cyclohexa-1,3-dien-1-yl-1-N-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-diene-1,4-diamine
CID 58121814
1-N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-N-[4-[(1Z)-buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-4-N-[4-[4-(1,2,5,6,7,8-hexahydronaphthalen-2-ylamino)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-N-(3,4,5,6-tetrahydronaphthalen-2-yl)cyclohexa-1,3-diene-1,4-diamine
CID 59524001
N-(1,2,7,8-tetrahydronaphthalen-2-yl)-4,4a-dihydronaphthalen-1-amine
CID 59524011

Frequently Asked Questions

What is the IUPAC name of N-[(E)-5-(4-cyclohexa-2,4-dien-1-yl-1,7,8,8a-tetrahydronaphthalen-1-yl)-2-[3-(2,5-dihydro-1H-pyrrol-2-yl)cyclohexa-1,5-dien-1-yl]hex-4-enyl]-3,4,4a,5,6,8a-hexahydronaphthalen-2-amine?
The IUPAC name of N-[(E)-5-(4-cyclohexa-2,4-dien-1-yl-1,7,8,8a-tetrahydronaphthalen-1-yl)-2-[3-(2,5-dihydro-1H-pyrrol-2-yl)cyclohexa-1,5-dien-1-yl]hex-4-enyl]-3,4,4a,5,6,8a-hexahydronaphthalen-2-amine (CID 67951502) is N-[(E)-5-(4-cyclohexa-2,4-dien-1-yl-1,7,8,8a-tetrahydronaphthalen-1-yl)-2-[3-(2,5-dihydro-1H-pyrrol-2-yl)cyclohexa-1,5-dien-1-yl]hex-4-enyl]-3,4,4a,5,6,8a-hexahydronaphthalen-2-amine.
What is the SMILES notation for N-[(E)-5-(4-cyclohexa-2,4-dien-1-yl-1,7,8,8a-tetrahydronaphthalen-1-yl)-2-[3-(2,5-dihydro-1H-pyrrol-2-yl)cyclohexa-1,5-dien-1-yl]hex-4-enyl]-3,4,4a,5,6,8a-hexahydronaphthalen-2-amine?
The canonical SMILES for N-[(E)-5-(4-cyclohexa-2,4-dien-1-yl-1,7,8,8a-tetrahydronaphthalen-1-yl)-2-[3-(2,5-dihydro-1H-pyrrol-2-yl)cyclohexa-1,5-dien-1-yl]hex-4-enyl]-3,4,4a,5,6,8a-hexahydronaphthalen-2-amine is C/C(=C\CC(CNC1=CC2C=CCCC2CC1)C3=CC(CC=C3)C4C=CCN4)/C5C=CC(=C6C5CCC=C6)C7CC=CC=C7.
What is the InChIKey of N-[(E)-5-(4-cyclohexa-2,4-dien-1-yl-1,7,8,8a-tetrahydronaphthalen-1-yl)-2-[3-(2,5-dihydro-1H-pyrrol-2-yl)cyclohexa-1,5-dien-1-yl]hex-4-enyl]-3,4,4a,5,6,8a-hexahydronaphthalen-2-amine?
The InChIKey is RDBAWDYLTMVMMY-TWKHWXDSSA-N. The full InChI is InChI=1S/C42H52N2/c1-30(38-24-25-39(32-12-3-2-4-13-32)41-18-8-7-17-40(38)41)20-21-36(33-15-9-16-35(27-33)42-19-10-26-43-42)29-44-37-23-22-31-11-5-6-14-34(31)28-37/h2-4,6,8-10,12,14-15,18-20,24-25,27-28,31-32,34-36,38,40,42-44H,5,7,11,13,16-17,21-23,26,29H2,1H3/b30-20+.
What are the key properties of N-[(E)-5-(4-cyclohexa-2,4-dien-1-yl-1,7,8,8a-tetrahydronaphthalen-1-yl)-2-[3-(2,5-dihydro-1H-pyrrol-2-yl)cyclohexa-1,5-dien-1-yl]hex-4-enyl]-3,4,4a,5,6,8a-hexahydronaphthalen-2-amine?
N-[(E)-5-(4-cyclohexa-2,4-dien-1-yl-1,7,8,8a-tetrahydronaphthalen-1-yl)-2-[3-(2,5-dihydro-1H-pyrrol-2-yl)cyclohexa-1,5-dien-1-yl]hex-4-enyl]-3,4,4a,5,6,8a-hexahydronaphthalen-2-amine has a molecular weight of 584.90 g/mol, XLogP of 9.30, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-5-(4-cyclohexa-2,4-dien-1-yl-1,7,8,8a-tetrahydronaphthalen-1-yl)-2-[3-(2,5-dihydro-1H-pyrrol-2-yl)cyclohexa-1,5-dien-1-yl]hex-4-enyl]-3,4,4a,5,6,8a-hexahydronaphthalen-2-amine is sourced from PubChem (CID 67951502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).