1-[(1S,5R)-3,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone;[(2S)-2-[1-(4,4-dimethylpent-1-en-3-ylamino)ethenylamino]-3,3-dimethylbutyl] N-ethylcarbamate;4-ethyl-6-methyl-3-methylidenehept-1-en-2-amine;propane

C41H79N5O3 — CID 143354039

IUPAC1-[(1S,5R)-3,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone;[(2S)-2-[1-(4,4-dimethylpent-1-en-3-ylamino)ethenylamino]-3,3-dimethylbutyl] N-ethylcarbamate;4-ethyl-6-methyl-3-methylidenehept-1-en-2-amine;propane
SMILESC=C(N)C(=C)C(CC)CC(C)C.C=CC(NC(=C)N[C@H](COC(=O)NCC)C(C)(C)C)C(C)(C)C.CC(=O)C1[C@H]2C(C)[C@H]2CN1C.CCC
InChIInChI=1S/C18H35N3O2.C11H21N.C9H15NO.C3H8/c1-10-14(17(4,5)6)20-13(3)21-15(18(7,8)9)12-23-16(22)19-11-2;1-6-11(7-8(2)3)9(4)10(5)12;1-5-7-4-10(3)9(6(2)11)8(5)7;1-3-2/h10,14-15,20-21H,1,3,11-12H2,2,4-9H3,(H,19,22);8,11H,4-7,12H2,1-3H3;5,7-9H,4H2,1-3H3;3H2,1-2H3/t14?,15-;;5?,7-,8+,9?;/m1.1./s1
InChIKeyUETFQRWEXSKRMA-KHSXEMONSA-N
MW690.11 g/mol
LogP8.67
Rot. Bonds14

About 1-[(1S,5R)-3,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone;[(2S)-2-[1-(4,4-dimethylpent-1-en-3-ylamino)ethenylamino]-3,3-dimethylbutyl] N-ethylcarbamate;4-ethyl-6-methyl-3-methylidenehept-1-en-2-amine;propane

1-[(1S,5R)-3,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone;[(2S)-2-[1-(4,4-dimethylpent-1-en-3-ylamino)ethenylamino]-3,3-dimethylbutyl] N-ethylcarbamate;4-ethyl-6-methyl-3-methylidenehept-1-en-2-amine;propane (PubChem CID 143354039) has the molecular formula C41H79N5O3 and a molecular weight of 690.11 g/mol. Its IUPAC name is 1-[(1S,5R)-3,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone;[(2S)-2-[1-(4,4-dimethylpent-1-en-3-ylamino)ethenylamino]-3,3-dimethylbutyl] N-ethylcarbamate;4-ethyl-6-methyl-3-methylidenehept-1-en-2-amine;propane.

Molecular Properties

Compound Name1-[(1S,5R)-3,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone;[(2S)-2-[1-(4,4-dimethylpent-1-en-3-ylamino)ethenylamino]-3,3-dimethylbutyl] N-ethylcarbamate;4-ethyl-6-methyl-3-methylidenehept-1-en-2-amine;propane
PubChem CID143354039
Molecular FormulaC41H79N5O3
Molecular Weight690.11 g/mol
Exact Mass689.62
IUPAC Name1-[(1S,5R)-3,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone;[(2S)-2-[1-(4,4-dimethylpent-1-en-3-ylamino)ethenylamino]-3,3-dimethylbutyl] N-ethylcarbamate;4-ethyl-6-methyl-3-methylidenehept-1-en-2-amine;propane
SMILESC=C(N)C(=C)C(CC)CC(C)C.C=CC(NC(=C)N[C@H](COC(=O)NCC)C(C)(C)C)C(C)(C)C.CC(=O)C1[C@H]2C(C)[C@H]2CN1C.CCC
InChIInChI=1S/C18H35N3O2.C11H21N.C9H15NO.C3H8/c1-10-14(17(4,5)6)20-13(3)21-15(18(7,8)9)12-23-16(22)19-11-2;1-6-11(7-8(2)3)9(4)10(5)12;1-5-7-4-10(3)9(6(2)11)8(5)7;1-3-2/h10,14-15,20-21H,1,3,11-12H2,2,4-9H3,(H,19,22);8,11H,4-7,12H2,1-3H3;5,7-9H,4H2,1-3H3;3H2,1-2H3/t14?,15-;;5?,7-,8+,9?;/m1.1./s1
InChIKeyUETFQRWEXSKRMA-KHSXEMONSA-N
XLogP8.67
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.11
LogP ≤ 58.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone;[(2S)-2-[1-(4,4-dimethylpent-1-en-3-ylamino)ethenylamino]-3,3-dimethylbutyl] N-ethylcarbamate;4-ethyl-6-methyl-3-methylidenehept-1-en-2-amine;propane?
The IUPAC name of 1-[(1S,5R)-3,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone;[(2S)-2-[1-(4,4-dimethylpent-1-en-3-ylamino)ethenylamino]-3,3-dimethylbutyl] N-ethylcarbamate;4-ethyl-6-methyl-3-methylidenehept-1-en-2-amine;propane (CID 143354039) is 1-[(1S,5R)-3,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone;[(2S)-2-[1-(4,4-dimethylpent-1-en-3-ylamino)ethenylamino]-3,3-dimethylbutyl] N-ethylcarbamate;4-ethyl-6-methyl-3-methylidenehept-1-en-2-amine;propane.
What is the SMILES notation for 1-[(1S,5R)-3,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone;[(2S)-2-[1-(4,4-dimethylpent-1-en-3-ylamino)ethenylamino]-3,3-dimethylbutyl] N-ethylcarbamate;4-ethyl-6-methyl-3-methylidenehept-1-en-2-amine;propane?
The canonical SMILES for 1-[(1S,5R)-3,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone;[(2S)-2-[1-(4,4-dimethylpent-1-en-3-ylamino)ethenylamino]-3,3-dimethylbutyl] N-ethylcarbamate;4-ethyl-6-methyl-3-methylidenehept-1-en-2-amine;propane is C=C(N)C(=C)C(CC)CC(C)C.C=CC(NC(=C)N[C@H](COC(=O)NCC)C(C)(C)C)C(C)(C)C.CC(=O)C1[C@H]2C(C)[C@H]2CN1C.CCC.
What is the InChIKey of 1-[(1S,5R)-3,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone;[(2S)-2-[1-(4,4-dimethylpent-1-en-3-ylamino)ethenylamino]-3,3-dimethylbutyl] N-ethylcarbamate;4-ethyl-6-methyl-3-methylidenehept-1-en-2-amine;propane?
The InChIKey is UETFQRWEXSKRMA-KHSXEMONSA-N. The full InChI is InChI=1S/C18H35N3O2.C11H21N.C9H15NO.C3H8/c1-10-14(17(4,5)6)20-13(3)21-15(18(7,8)9)12-23-16(22)19-11-2;1-6-11(7-8(2)3)9(4)10(5)12;1-5-7-4-10(3)9(6(2)11)8(5)7;1-3-2/h10,14-15,20-21H,1,3,11-12H2,2,4-9H3,(H,19,22);8,11H,4-7,12H2,1-3H3;5,7-9H,4H2,1-3H3;3H2,1-2H3/t14?,15-;;5?,7-,8+,9?;/m1.1./s1.
What are the key properties of 1-[(1S,5R)-3,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone;[(2S)-2-[1-(4,4-dimethylpent-1-en-3-ylamino)ethenylamino]-3,3-dimethylbutyl] N-ethylcarbamate;4-ethyl-6-methyl-3-methylidenehept-1-en-2-amine;propane?
1-[(1S,5R)-3,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone;[(2S)-2-[1-(4,4-dimethylpent-1-en-3-ylamino)ethenylamino]-3,3-dimethylbutyl] N-ethylcarbamate;4-ethyl-6-methyl-3-methylidenehept-1-en-2-amine;propane has a molecular weight of 690.11 g/mol, XLogP of 8.67, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone;[(2S)-2-[1-(4,4-dimethylpent-1-en-3-ylamino)ethenylamino]-3,3-dimethylbutyl] N-ethylcarbamate;4-ethyl-6-methyl-3-methylidenehept-1-en-2-amine;propane is sourced from PubChem (CID 143354039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).