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

C38H72N4O2 — CID 168883931

IUPAC1-[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
SMILESC=C/C=C1/CCC2C(CCC3(C)C2CCC3C(C)N(C)OCCC(N)CCCC)C1(C)CCC.C=CNC(C)C.CNC=O
InChIInChI=1S/C31H56N2O.C5H11N.C2H5NO/c1-8-11-13-25(32)19-22-34-33(7)23(4)27-16-17-28-26-15-14-24(12-9-2)30(5,20-10-3)29(26)18-21-31(27,28)6;1-4-6-5(2)3;1-3-2-4/h9,12,23,25-29H,2,8,10-11,13-22,32H2,1,3-7H3;4-6H,1H2,2-3H3;2H,1H3,(H,3,4)/b24-12-;;
InChIKeyPNHOTCFLCWLHTL-FTMKSGHUSA-N
MW617.02 g/mol
LogP8.41
Rot. Bonds15

About 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

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 (PubChem CID 168883931) has the molecular formula C38H72N4O2 and a molecular weight of 617.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID168883931
Molecular FormulaC38H72N4O2
Molecular Weight617.02 g/mol
Exact Mass616.57
IUPAC Name1-[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
SMILESC=C/C=C1/CCC2C(CCC3(C)C2CCC3C(C)N(C)OCCC(N)CCCC)C1(C)CCC.C=CNC(C)C.CNC=O
InChIInChI=1S/C31H56N2O.C5H11N.C2H5NO/c1-8-11-13-25(32)19-22-34-33(7)23(4)27-16-17-28-26-15-14-24(12-9-2)30(5,20-10-3)29(26)18-21-31(27,28)6;1-4-6-5(2)3;1-3-2-4/h9,12,23,25-29H,2,8,10-11,13-22,32H2,1,3-7H3;4-6H,1H2,2-3H3;2H,1H3,(H,3,4)/b24-12-;;
InChIKeyPNHOTCFLCWLHTL-FTMKSGHUSA-N
XLogP8.41
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.02
LogP ≤ 58.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[(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
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
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
(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-one
CID 57200469
(2S)-2-[[(3R,3aR,5aS,6R,9aS,9bS)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]methyl]-4-ethoxy-4-oxobutanoic acid
CID 10505237
(2R)-2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]tricosan-5-one
CID 141065784
(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-amine
CID 141431197
[6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptyl] (Z)-octadec-9-enoate
CID 174502863
3-[(3R,3aR,5aR,6R,9aR,9bR)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 11874495
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-prop-2-enyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 57043451
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C=C1/CCC2C(CCC3(C)C2CCC3C(C)N(C)OCCC(N)CCCC)C1(C)CCC.C=CNC(C)C.CNC=O.
What is the InChIKey of 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?
The InChIKey is PNHOTCFLCWLHTL-FTMKSGHUSA-N. The full InChI is InChI=1S/C31H56N2O.C5H11N.C2H5NO/c1-8-11-13-25(32)19-22-34-33(7)23(4)27-16-17-28-26-15-14-24(12-9-2)30(5,20-10-3)29(26)18-21-31(27,28)6;1-4-6-5(2)3;1-3-2-4/h9,12,23,25-29H,2,8,10-11,13-22,32H2,1,3-7H3;4-6H,1H2,2-3H3;2H,1H3,(H,3,4)/b24-12-;;.
What are the key properties of 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?
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 has a molecular weight of 617.02 g/mol, XLogP of 8.41, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168883931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).