N-[3-[1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethylideneamino]prop-1-en-2-yl]-2-methyl-N-[2-(4-methylpyrrolidin-2-yl)ethyl]propan-2-amine

C37H63N3 — CID 168883722

IUPACN-[3-[1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethylideneamino]prop-1-en-2-yl]-2-methyl-N-[2-(4-methylpyrrolidin-2-yl)ethyl]propan-2-amine
SMILESC=C/C=C1/CCC2C(CCC3(C)C(/C(C)=N/CC(=C)N(CCC4CC(C)CN4)C(C)(C)C)CCC23)C1(C)CCC
InChIInChI=1S/C37H63N3/c1-11-13-29-14-15-31-33-17-16-32(37(33,10)21-18-34(31)36(29,9)20-12-2)28(5)38-25-27(4)40(35(6,7)8)22-19-30-23-26(3)24-39-30/h11,13,26,30-34,39H,1,4,12,14-25H2,2-3,5-10H3/b29-13-,38-28+
InChIKeySZQQFGXDSMPLIT-SQSGJHIBSA-N
MW549.93 g/mol
LogP9.22
Rot. Bonds10

About N-[3-[1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethylideneamino]prop-1-en-2-yl]-2-methyl-N-[2-(4-methylpyrrolidin-2-yl)ethyl]propan-2-amine

N-[3-[1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethylideneamino]prop-1-en-2-yl]-2-methyl-N-[2-(4-methylpyrrolidin-2-yl)ethyl]propan-2-amine (PubChem CID 168883722) has the molecular formula C37H63N3 and a molecular weight of 549.93 g/mol. Its IUPAC name is N-[3-[1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethylideneamino]prop-1-en-2-yl]-2-methyl-N-[2-(4-methylpyrrolidin-2-yl)ethyl]propan-2-amine.

Molecular Properties

Compound NameN-[3-[1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethylideneamino]prop-1-en-2-yl]-2-methyl-N-[2-(4-methylpyrrolidin-2-yl)ethyl]propan-2-amine
PubChem CID168883722
Molecular FormulaC37H63N3
Molecular Weight549.93 g/mol
Exact Mass549.50
IUPAC NameN-[3-[1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethylideneamino]prop-1-en-2-yl]-2-methyl-N-[2-(4-methylpyrrolidin-2-yl)ethyl]propan-2-amine
SMILESC=C/C=C1/CCC2C(CCC3(C)C(/C(C)=N/CC(=C)N(CCC4CC(C)CN4)C(C)(C)C)CCC23)C1(C)CCC
InChIInChI=1S/C37H63N3/c1-11-13-29-14-15-31-33-17-16-32(37(33,10)21-18-34(31)36(29,9)20-12-2)28(5)38-25-27(4)40(35(6,7)8)22-19-30-23-26(3)24-39-30/h11,13,26,30-34,39H,1,4,12,14-25H2,2-3,5-10H3/b29-13-,38-28+
InChIKeySZQQFGXDSMPLIT-SQSGJHIBSA-N
XLogP9.22
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.93
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[3-[1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethylideneamino]prop-1-en-2-yl]-2-methyl-N-[2-(4-methylpyrrolidin-2-yl)ethyl]propan-2-amine with MolForge

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Related Compounds

3-[1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethylideneamino]-N-methyl-N-(2-pyrrolidin-2-ylethyl)prop-1-en-2-amine;methane
CID 168883641
1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-N-(6-fluoro-6-methyloctyl)ethanimine
CID 168883709
[(E)-1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethylideneamino]oxycarbamic acid
CID 168883622
1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethanimine;2-ethylpiperidine;formaldehyde;methanamine;methanol
CID 168883992
2-[(7Z)-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-7-prop-2-enylidene-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]prop-2-enenitrile
CID 143172952
[(E)-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] N-[(4-methylpyrrolidin-2-yl)methyl]carbamate
CID 176601186
1-[(11Z)-6-methyl-11-prop-2-enylidene-10-propyl-5-tetracyclo[7.4.0.01,10.02,6]tridecanyl]-N-[3-(3-methylpyrrolidin-2-yl)propyl]ethanimine
CID 168883901
3-[1-[(11Z)-6-methyl-11-prop-2-enylidene-10-propyl-5-tetracyclo[7.4.0.01,10.02,6]tridecanyl]ethylideneamino]-N-[2-(5-methylpyrrolidin-2-yl)ethyl]propan-1-amine
CID 168883985
1-[1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethyl-methylamino]oxyheptan-3-amine;N-ethenylpropan-2-amine;N-methylformamide
CID 168883931
N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-2-[1-[(3S,8S,9S,10R,13S,14S,17S)-3,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]acetamide
CID 168883216
(2Z)-2-[(3S,6R)-3-acetyl-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde
CID 142077757
(1R,3aR,3bS,5aS,9aR,9bS,11aR)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 124748771

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethylideneamino]prop-1-en-2-yl]-2-methyl-N-[2-(4-methylpyrrolidin-2-yl)ethyl]propan-2-amine?
The IUPAC name of N-[3-[1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethylideneamino]prop-1-en-2-yl]-2-methyl-N-[2-(4-methylpyrrolidin-2-yl)ethyl]propan-2-amine (CID 168883722) is N-[3-[1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethylideneamino]prop-1-en-2-yl]-2-methyl-N-[2-(4-methylpyrrolidin-2-yl)ethyl]propan-2-amine.
What is the SMILES notation for N-[3-[1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethylideneamino]prop-1-en-2-yl]-2-methyl-N-[2-(4-methylpyrrolidin-2-yl)ethyl]propan-2-amine?
The canonical SMILES for N-[3-[1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethylideneamino]prop-1-en-2-yl]-2-methyl-N-[2-(4-methylpyrrolidin-2-yl)ethyl]propan-2-amine is C=C/C=C1/CCC2C(CCC3(C)C(/C(C)=N/CC(=C)N(CCC4CC(C)CN4)C(C)(C)C)CCC23)C1(C)CCC.
What is the InChIKey of N-[3-[1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethylideneamino]prop-1-en-2-yl]-2-methyl-N-[2-(4-methylpyrrolidin-2-yl)ethyl]propan-2-amine?
The InChIKey is SZQQFGXDSMPLIT-SQSGJHIBSA-N. The full InChI is InChI=1S/C37H63N3/c1-11-13-29-14-15-31-33-17-16-32(37(33,10)21-18-34(31)36(29,9)20-12-2)28(5)38-25-27(4)40(35(6,7)8)22-19-30-23-26(3)24-39-30/h11,13,26,30-34,39H,1,4,12,14-25H2,2-3,5-10H3/b29-13-,38-28+.
What are the key properties of N-[3-[1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethylideneamino]prop-1-en-2-yl]-2-methyl-N-[2-(4-methylpyrrolidin-2-yl)ethyl]propan-2-amine?
N-[3-[1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethylideneamino]prop-1-en-2-yl]-2-methyl-N-[2-(4-methylpyrrolidin-2-yl)ethyl]propan-2-amine has a molecular weight of 549.93 g/mol, XLogP of 9.22, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethylideneamino]prop-1-en-2-yl]-2-methyl-N-[2-(4-methylpyrrolidin-2-yl)ethyl]propan-2-amine is sourced from PubChem (CID 168883722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).