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

C34H59N3 — CID 168883641

IUPAC3-[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
SMILESC.C=C/C=C1/CCC2C(CCC3(C)C(/C(C)=N/CC(=C)N(C)CCC4CCCN4)CCC23)C1(C)CCC
InChIInChI=1S/C33H55N3.CH4/c1-8-11-26-13-14-28-30-16-15-29(33(30,6)20-17-31(28)32(26,5)19-9-2)25(4)35-23-24(3)36(7)22-18-27-12-10-21-34-27;/h8,11,27-31,34H,1,3,9-10,12-23H2,2,4-7H3;1H4/b26-11-,35-25+;
InChIKeyCLUOEXRTISMJFZ-JDWXKMBSSA-N
MW509.87 g/mol
LogP8.44
Rot. Bonds10

About 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

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 (PubChem CID 168883641) has the molecular formula C34H59N3 and a molecular weight of 509.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID168883641
Molecular FormulaC34H59N3
Molecular Weight509.87 g/mol
Exact Mass509.47
IUPAC Name3-[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
SMILESC.C=C/C=C1/CCC2C(CCC3(C)C(/C(C)=N/CC(=C)N(C)CCC4CCCN4)CCC23)C1(C)CCC
InChIInChI=1S/C33H55N3.CH4/c1-8-11-26-13-14-28-30-16-15-29(33(30,6)20-17-31(28)32(26,5)19-9-2)25(4)35-23-24(3)36(7)22-18-27-12-10-21-34-27;/h8,11,27-31,34H,1,3,9-10,12-23H2,2,4-7H3;1H4/b26-11-,35-25+;
InChIKeyCLUOEXRTISMJFZ-JDWXKMBSSA-N
XLogP8.44
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.87
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
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
[(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]-N-(6-fluoro-6-methyloctyl)ethanimine
CID 168883709
[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-cyclobutyl-N-(2-piperidin-2-ylethyl)carbamate
CID 176614837
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-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-(pyrrolidin-2-ylmethyl)carbamate
CID 176601113
[(E)-1-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] N-methyl-N-(piperidin-2-ylmethyl)carbamate
CID 176600928
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
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
[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] piperidin-2-ylmethyl carbonate
CID 176615054
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C=C/C=C1/CCC2C(CCC3(C)C(/C(C)=N/CC(=C)N(C)CCC4CCCN4)CCC23)C1(C)CCC.
What is the InChIKey of 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?
The InChIKey is CLUOEXRTISMJFZ-JDWXKMBSSA-N. The full InChI is InChI=1S/C33H55N3.CH4/c1-8-11-26-13-14-28-30-16-15-29(33(30,6)20-17-31(28)32(26,5)19-9-2)25(4)35-23-24(3)36(7)22-18-27-12-10-21-34-27;/h8,11,27-31,34H,1,3,9-10,12-23H2,2,4-7H3;1H4/b26-11-,35-25+;.
What are the key properties of 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?
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 has a molecular weight of 509.87 g/mol, XLogP of 8.44, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168883641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).