(5S)-N-[3-[methyl(propan-2-yl)amino]propyl]-3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

C19H28N4O3 — CID 143101264

IUPAC(5S)-N-[3-[methyl(propan-2-yl)amino]propyl]-3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCC(C)N(C)CCCNC(=O)C1C2CN(c3ccc([N+](=O)[O-])cc3)C[C@@H]21
InChIInChI=1S/C19H28N4O3/c1-13(2)21(3)10-4-9-20-19(24)18-16-11-22(12-17(16)18)14-5-7-15(8-6-14)23(25)26/h5-8,13,16-18H,4,9-12H2,1-3H3,(H,20,24)/t16-,17?,18?/m0/s1
InChIKeyLEFYFAVYJBEYDE-AOCRQIFASA-N
MW360.46 g/mol
LogP2.12
Rot. Bonds8

About (5S)-N-[3-[methyl(propan-2-yl)amino]propyl]-3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

(5S)-N-[3-[methyl(propan-2-yl)amino]propyl]-3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 143101264) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is (5S)-N-[3-[methyl(propan-2-yl)amino]propyl]-3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound Name(5S)-N-[3-[methyl(propan-2-yl)amino]propyl]-3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
PubChem CID143101264
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name(5S)-N-[3-[methyl(propan-2-yl)amino]propyl]-3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCC(C)N(C)CCCNC(=O)C1C2CN(c3ccc([N+](=O)[O-])cc3)C[C@@H]21
InChIInChI=1S/C19H28N4O3/c1-13(2)21(3)10-4-9-20-19(24)18-16-11-22(12-17(16)18)14-5-7-15(8-6-14)23(25)26/h5-8,13,16-18H,4,9-12H2,1-3H3,(H,20,24)/t16-,17?,18?/m0/s1
InChIKeyLEFYFAVYJBEYDE-AOCRQIFASA-N
XLogP2.12
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[3-[methyl(propan-2-yl)amino]propyl]-3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of (5S)-N-[3-[methyl(propan-2-yl)amino]propyl]-3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 143101264) is (5S)-N-[3-[methyl(propan-2-yl)amino]propyl]-3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for (5S)-N-[3-[methyl(propan-2-yl)amino]propyl]-3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for (5S)-N-[3-[methyl(propan-2-yl)amino]propyl]-3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide is CC(C)N(C)CCCNC(=O)C1C2CN(c3ccc([N+](=O)[O-])cc3)C[C@@H]21.
What is the InChIKey of (5S)-N-[3-[methyl(propan-2-yl)amino]propyl]-3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is LEFYFAVYJBEYDE-AOCRQIFASA-N. The full InChI is InChI=1S/C19H28N4O3/c1-13(2)21(3)10-4-9-20-19(24)18-16-11-22(12-17(16)18)14-5-7-15(8-6-14)23(25)26/h5-8,13,16-18H,4,9-12H2,1-3H3,(H,20,24)/t16-,17?,18?/m0/s1.
What are the key properties of (5S)-N-[3-[methyl(propan-2-yl)amino]propyl]-3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
(5S)-N-[3-[methyl(propan-2-yl)amino]propyl]-3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 360.46 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[3-[methyl(propan-2-yl)amino]propyl]-3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 143101264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).