(1R,5S)-bicyclo[3.1.0]hexane-3-carboxamide;2-(1-ethenylcyclopentyl)propanoic acid;bis((1S,3S,5S)-2-[2-(1-ethenylcyclopentyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile);(1S,3S,5S)-2-[2-(1-ethenylcyclopentyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C65H95N7O7 — CID 159650960

IUPAC(1R,5S)-bicyclo[3.1.0]hexane-3-carboxamide;2-(1-ethenylcyclopentyl)propanoic acid;bis((1S,3S,5S)-2-[2-(1-ethenylcyclopentyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile);(1S,3S,5S)-2-[2-(1-ethenylcyclopentyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC=CC1(C(C)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CCCC1.C=CC1(C(C)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CCCC1.C=CC1(C(C)C(=O)N2[C@H](C(N)=O)C[C@@H]3C[C@@H]32)CCCC1.C=CC1(C(C)C(=O)O)CCCC1.NC(=O)C1C[C@@H]2C[C@@H]2C1
InChIInChI=1S/C16H24N2O2.2C16H22N2O.C10H16O2.C7H11NO/c1-3-16(6-4-5-7-16)10(2)15(20)18-12-8-11(12)9-13(18)14(17)19;2*1-3-16(6-4-5-7-16)11(2)15(19)18-13(10-17)8-12-9-14(12)18;1-3-10(6-4-5-7-10)8(2)9(11)12;8-7(9)6-2-4-1-5(4)3-6/h3,10-13H,1,4-9H2,2H3,(H2,17,19);2*3,11-14H,1,4-9H2,2H3;3,8H,1,4-7H2,2H3,(H,11,12);4-6H,1-3H2,(H2,8,9)/t10?,11-,12-,13-;2*11?,12-,13+,14+;;4-,5+,6?/m011../s1
InChIKeyMROHARWWTUQNRC-NLZIVOFUSA-N
MW1086.52 g/mol
LogP10.58
Rot. Bonds14

About (1R,5S)-bicyclo[3.1.0]hexane-3-carboxamide;2-(1-ethenylcyclopentyl)propanoic acid;bis((1S,3S,5S)-2-[2-(1-ethenylcyclopentyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile);(1S,3S,5S)-2-[2-(1-ethenylcyclopentyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,5S)-bicyclo[3.1.0]hexane-3-carboxamide;2-(1-ethenylcyclopentyl)propanoic acid;bis((1S,3S,5S)-2-[2-(1-ethenylcyclopentyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile);(1S,3S,5S)-2-[2-(1-ethenylcyclopentyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 159650960) has the molecular formula C65H95N7O7 and a molecular weight of 1086.52 g/mol. Its IUPAC name is (1R,5S)-bicyclo[3.1.0]hexane-3-carboxamide;2-(1-ethenylcyclopentyl)propanoic acid;bis((1S,3S,5S)-2-[2-(1-ethenylcyclopentyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile);(1S,3S,5S)-2-[2-(1-ethenylcyclopentyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,5S)-bicyclo[3.1.0]hexane-3-carboxamide;2-(1-ethenylcyclopentyl)propanoic acid;bis((1S,3S,5S)-2-[2-(1-ethenylcyclopentyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile);(1S,3S,5S)-2-[2-(1-ethenylcyclopentyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID159650960
Molecular FormulaC65H95N7O7
Molecular Weight1086.52 g/mol
Exact Mass1085.73
IUPAC Name(1R,5S)-bicyclo[3.1.0]hexane-3-carboxamide;2-(1-ethenylcyclopentyl)propanoic acid;bis((1S,3S,5S)-2-[2-(1-ethenylcyclopentyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile);(1S,3S,5S)-2-[2-(1-ethenylcyclopentyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC=CC1(C(C)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CCCC1.C=CC1(C(C)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CCCC1.C=CC1(C(C)C(=O)N2[C@H](C(N)=O)C[C@@H]3C[C@@H]32)CCCC1.C=CC1(C(C)C(=O)O)CCCC1.NC(=O)C1C[C@@H]2C[C@@H]2C1
InChIInChI=1S/C16H24N2O2.2C16H22N2O.C10H16O2.C7H11NO/c1-3-16(6-4-5-7-16)10(2)15(20)18-12-8-11(12)9-13(18)14(17)19;2*1-3-16(6-4-5-7-16)11(2)15(19)18-13(10-17)8-12-9-14(12)18;1-3-10(6-4-5-7-10)8(2)9(11)12;8-7(9)6-2-4-1-5(4)3-6/h3,10-13H,1,4-9H2,2H3,(H2,17,19);2*3,11-14H,1,4-9H2,2H3;3,8H,1,4-7H2,2H3,(H,11,12);4-6H,1-3H2,(H2,8,9)/t10?,11-,12-,13-;2*11?,12-,13+,14+;;4-,5+,6?/m011../s1
InChIKeyMROHARWWTUQNRC-NLZIVOFUSA-N
XLogP10.58
TPSA231.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001086.52
LogP ≤ 510.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,5S)-bicyclo[3.1.0]hexane-3-carboxamide;2-(1-ethenylcyclopentyl)propanoic acid;bis((1S,3S,5S)-2-[2-(1-ethenylcyclopentyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile);(1S,3S,5S)-2-[2-(1-ethenylcyclopentyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-bicyclo[3.1.0]hexane-3-carboxamide;2-(1-ethenylcyclopentyl)propanoic acid;bis((1S,3S,5S)-2-[2-(1-ethenylcyclopentyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile);(1S,3S,5S)-2-[2-(1-ethenylcyclopentyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,5S)-bicyclo[3.1.0]hexane-3-carboxamide;2-(1-ethenylcyclopentyl)propanoic acid;bis((1S,3S,5S)-2-[2-(1-ethenylcyclopentyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile);(1S,3S,5S)-2-[2-(1-ethenylcyclopentyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 159650960) is (1R,5S)-bicyclo[3.1.0]hexane-3-carboxamide;2-(1-ethenylcyclopentyl)propanoic acid;bis((1S,3S,5S)-2-[2-(1-ethenylcyclopentyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile);(1S,3S,5S)-2-[2-(1-ethenylcyclopentyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,5S)-bicyclo[3.1.0]hexane-3-carboxamide;2-(1-ethenylcyclopentyl)propanoic acid;bis((1S,3S,5S)-2-[2-(1-ethenylcyclopentyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile);(1S,3S,5S)-2-[2-(1-ethenylcyclopentyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,5S)-bicyclo[3.1.0]hexane-3-carboxamide;2-(1-ethenylcyclopentyl)propanoic acid;bis((1S,3S,5S)-2-[2-(1-ethenylcyclopentyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile);(1S,3S,5S)-2-[2-(1-ethenylcyclopentyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is C=CC1(C(C)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CCCC1.C=CC1(C(C)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CCCC1.C=CC1(C(C)C(=O)N2[C@H](C(N)=O)C[C@@H]3C[C@@H]32)CCCC1.C=CC1(C(C)C(=O)O)CCCC1.NC(=O)C1C[C@@H]2C[C@@H]2C1.
What is the InChIKey of (1R,5S)-bicyclo[3.1.0]hexane-3-carboxamide;2-(1-ethenylcyclopentyl)propanoic acid;bis((1S,3S,5S)-2-[2-(1-ethenylcyclopentyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile);(1S,3S,5S)-2-[2-(1-ethenylcyclopentyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is MROHARWWTUQNRC-NLZIVOFUSA-N. The full InChI is InChI=1S/C16H24N2O2.2C16H22N2O.C10H16O2.C7H11NO/c1-3-16(6-4-5-7-16)10(2)15(20)18-12-8-11(12)9-13(18)14(17)19;2*1-3-16(6-4-5-7-16)11(2)15(19)18-13(10-17)8-12-9-14(12)18;1-3-10(6-4-5-7-10)8(2)9(11)12;8-7(9)6-2-4-1-5(4)3-6/h3,10-13H,1,4-9H2,2H3,(H2,17,19);2*3,11-14H,1,4-9H2,2H3;3,8H,1,4-7H2,2H3,(H,11,12);4-6H,1-3H2,(H2,8,9)/t10?,11-,12-,13-;2*11?,12-,13+,14+;;4-,5+,6?/m011../s1.
What are the key properties of (1R,5S)-bicyclo[3.1.0]hexane-3-carboxamide;2-(1-ethenylcyclopentyl)propanoic acid;bis((1S,3S,5S)-2-[2-(1-ethenylcyclopentyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile);(1S,3S,5S)-2-[2-(1-ethenylcyclopentyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,5S)-bicyclo[3.1.0]hexane-3-carboxamide;2-(1-ethenylcyclopentyl)propanoic acid;bis((1S,3S,5S)-2-[2-(1-ethenylcyclopentyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile);(1S,3S,5S)-2-[2-(1-ethenylcyclopentyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 1086.52 g/mol, XLogP of 10.58, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-bicyclo[3.1.0]hexane-3-carboxamide;2-(1-ethenylcyclopentyl)propanoic acid;bis((1S,3S,5S)-2-[2-(1-ethenylcyclopentyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile);(1S,3S,5S)-2-[2-(1-ethenylcyclopentyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 159650960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).