5-cyclobutyl-4-N-[1-[3-[4,4-dimethyl-3-[1-[(2,2,7,7-tetramethyl-6-methylideneoctan-3-yl)amino]ethenylamino]pent-1-en-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine

C41H71N5 — CID 143356267

IUPAC5-cyclobutyl-4-N-[1-[3-[4,4-dimethyl-3-[1-[(2,2,7,7-tetramethyl-6-methylideneoctan-3-yl)amino]ethenylamino]pent-1-en-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine
SMILESC=C(NC(CCC(=C)C(C)(C)C)C(C)(C)C)NC(C(=C)N1CC2C(C1C(=C)NC(CC1CCC1)C(=C)C(=C)N)C2(C)C)C(C)(C)C
InChIInChI=1S/C41H71N5/c1-25(38(7,8)9)21-22-34(39(10,11)12)44-30(6)45-37(40(13,14)15)29(5)46-24-32-35(41(32,16)17)36(46)28(4)43-33(26(2)27(3)42)23-31-19-18-20-31/h31-37,43-45H,1-6,18-24,42H2,7-17H3
InChIKeyOLIANMZIWLSNQB-UHFFFAOYSA-N
MW634.05 g/mol
LogP9.01
Rot. Bonds16

About 5-cyclobutyl-4-N-[1-[3-[4,4-dimethyl-3-[1-[(2,2,7,7-tetramethyl-6-methylideneoctan-3-yl)amino]ethenylamino]pent-1-en-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine

5-cyclobutyl-4-N-[1-[3-[4,4-dimethyl-3-[1-[(2,2,7,7-tetramethyl-6-methylideneoctan-3-yl)amino]ethenylamino]pent-1-en-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine (PubChem CID 143356267) has the molecular formula C41H71N5 and a molecular weight of 634.05 g/mol. Its IUPAC name is 5-cyclobutyl-4-N-[1-[3-[4,4-dimethyl-3-[1-[(2,2,7,7-tetramethyl-6-methylideneoctan-3-yl)amino]ethenylamino]pent-1-en-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine.

Molecular Properties

Compound Name5-cyclobutyl-4-N-[1-[3-[4,4-dimethyl-3-[1-[(2,2,7,7-tetramethyl-6-methylideneoctan-3-yl)amino]ethenylamino]pent-1-en-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine
PubChem CID143356267
Molecular FormulaC41H71N5
Molecular Weight634.05 g/mol
Exact Mass633.57
IUPAC Name5-cyclobutyl-4-N-[1-[3-[4,4-dimethyl-3-[1-[(2,2,7,7-tetramethyl-6-methylideneoctan-3-yl)amino]ethenylamino]pent-1-en-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine
SMILESC=C(NC(CCC(=C)C(C)(C)C)C(C)(C)C)NC(C(=C)N1CC2C(C1C(=C)NC(CC1CCC1)C(=C)C(=C)N)C2(C)C)C(C)(C)C
InChIInChI=1S/C41H71N5/c1-25(38(7,8)9)21-22-34(39(10,11)12)44-30(6)45-37(40(13,14)15)29(5)46-24-32-35(41(32,16)17)36(46)28(4)43-33(26(2)27(3)42)23-31-19-18-20-31/h31-37,43-45H,1-6,18-24,42H2,7-17H3
InChIKeyOLIANMZIWLSNQB-UHFFFAOYSA-N
XLogP9.01
TPSA65.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.05
LogP ≤ 59.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-cyclobutyl-4-N-[1-[3-[4,4-dimethyl-3-[1-[(2,2,7,7-tetramethyl-6-methylideneoctan-3-yl)amino]ethenylamino]pent-1-en-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-4-N-[1-[3-[4,4-dimethyl-3-[1-[(2,2,7,7-tetramethyl-6-methylideneoctan-3-yl)amino]ethenylamino]pent-1-en-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine?
The IUPAC name of 5-cyclobutyl-4-N-[1-[3-[4,4-dimethyl-3-[1-[(2,2,7,7-tetramethyl-6-methylideneoctan-3-yl)amino]ethenylamino]pent-1-en-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine (CID 143356267) is 5-cyclobutyl-4-N-[1-[3-[4,4-dimethyl-3-[1-[(2,2,7,7-tetramethyl-6-methylideneoctan-3-yl)amino]ethenylamino]pent-1-en-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine.
What is the SMILES notation for 5-cyclobutyl-4-N-[1-[3-[4,4-dimethyl-3-[1-[(2,2,7,7-tetramethyl-6-methylideneoctan-3-yl)amino]ethenylamino]pent-1-en-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine?
The canonical SMILES for 5-cyclobutyl-4-N-[1-[3-[4,4-dimethyl-3-[1-[(2,2,7,7-tetramethyl-6-methylideneoctan-3-yl)amino]ethenylamino]pent-1-en-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine is C=C(NC(CCC(=C)C(C)(C)C)C(C)(C)C)NC(C(=C)N1CC2C(C1C(=C)NC(CC1CCC1)C(=C)C(=C)N)C2(C)C)C(C)(C)C.
What is the InChIKey of 5-cyclobutyl-4-N-[1-[3-[4,4-dimethyl-3-[1-[(2,2,7,7-tetramethyl-6-methylideneoctan-3-yl)amino]ethenylamino]pent-1-en-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine?
The InChIKey is OLIANMZIWLSNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H71N5/c1-25(38(7,8)9)21-22-34(39(10,11)12)44-30(6)45-37(40(13,14)15)29(5)46-24-32-35(41(32,16)17)36(46)28(4)43-33(26(2)27(3)42)23-31-19-18-20-31/h31-37,43-45H,1-6,18-24,42H2,7-17H3.
What are the key properties of 5-cyclobutyl-4-N-[1-[3-[4,4-dimethyl-3-[1-[(2,2,7,7-tetramethyl-6-methylideneoctan-3-yl)amino]ethenylamino]pent-1-en-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine?
5-cyclobutyl-4-N-[1-[3-[4,4-dimethyl-3-[1-[(2,2,7,7-tetramethyl-6-methylideneoctan-3-yl)amino]ethenylamino]pent-1-en-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine has a molecular weight of 634.05 g/mol, XLogP of 9.01, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-4-N-[1-[3-[4,4-dimethyl-3-[1-[(2,2,7,7-tetramethyl-6-methylideneoctan-3-yl)amino]ethenylamino]pent-1-en-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]ethenyl]-3-methylidenepent-1-ene-2,4-diamine is sourced from PubChem (CID 143356267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).