1-N'-[2-[(1S,5R)-2-but-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine

C31H53N3 — CID 143356379

IUPAC1-N'-[2-[(1S,5R)-2-but-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine
SMILESC=C(C)CCC(NC(=C)NC(C(=C)N1C[C@@H]2C[C@@H]2C1C(=C)CC)C1(C)CCCCC1)C(C)(C)C
InChIInChI=1S/C31H53N3/c1-11-22(4)28-26-19-25(26)20-34(28)23(5)29(31(10)17-13-12-14-18-31)33-24(6)32-27(30(7,8)9)16-15-21(2)3/h25-29,32-33H,2,4-6,11-20H2,1,3,7-10H3/t25-,26-,27?,28?,29?/m0/s1
InChIKeyYCOZFTFYSKKSSR-JUOHIPIWSA-N
MW467.79 g/mol
LogP7.55
Rot. Bonds12

About 1-N'-[2-[(1S,5R)-2-but-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine

1-N'-[2-[(1S,5R)-2-but-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine (PubChem CID 143356379) has the molecular formula C31H53N3 and a molecular weight of 467.79 g/mol. Its IUPAC name is 1-N'-[2-[(1S,5R)-2-but-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine.

Molecular Properties

Compound Name1-N'-[2-[(1S,5R)-2-but-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine
PubChem CID143356379
Molecular FormulaC31H53N3
Molecular Weight467.79 g/mol
Exact Mass467.42
IUPAC Name1-N'-[2-[(1S,5R)-2-but-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine
SMILESC=C(C)CCC(NC(=C)NC(C(=C)N1C[C@@H]2C[C@@H]2C1C(=C)CC)C1(C)CCCCC1)C(C)(C)C
InChIInChI=1S/C31H53N3/c1-11-22(4)28-26-19-25(26)20-34(28)23(5)29(31(10)17-13-12-14-18-31)33-24(6)32-27(30(7,8)9)16-15-21(2)3/h25-29,32-33H,2,4-6,11-20H2,1,3,7-10H3/t25-,26-,27?,28?,29?/m0/s1
InChIKeyYCOZFTFYSKKSSR-JUOHIPIWSA-N
XLogP7.55
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.79
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-N'-[2-[(1S,5R)-2-but-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[2-[(1S,5R)-2-but-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine?
The IUPAC name of 1-N'-[2-[(1S,5R)-2-but-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine (CID 143356379) is 1-N'-[2-[(1S,5R)-2-but-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine.
What is the SMILES notation for 1-N'-[2-[(1S,5R)-2-but-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine?
The canonical SMILES for 1-N'-[2-[(1S,5R)-2-but-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine is C=C(C)CCC(NC(=C)NC(C(=C)N1C[C@@H]2C[C@@H]2C1C(=C)CC)C1(C)CCCCC1)C(C)(C)C.
What is the InChIKey of 1-N'-[2-[(1S,5R)-2-but-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine?
The InChIKey is YCOZFTFYSKKSSR-JUOHIPIWSA-N. The full InChI is InChI=1S/C31H53N3/c1-11-22(4)28-26-19-25(26)20-34(28)23(5)29(31(10)17-13-12-14-18-31)33-24(6)32-27(30(7,8)9)16-15-21(2)3/h25-29,32-33H,2,4-6,11-20H2,1,3,7-10H3/t25-,26-,27?,28?,29?/m0/s1.
What are the key properties of 1-N'-[2-[(1S,5R)-2-but-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine?
1-N'-[2-[(1S,5R)-2-but-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine has a molecular weight of 467.79 g/mol, XLogP of 7.55, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[2-[(1S,5R)-2-but-1-en-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)prop-2-enyl]-1-N-(2,2,6-trimethylhept-6-en-3-yl)ethene-1,1-diamine is sourced from PubChem (CID 143356379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).