[6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl] N-(4-nitrophenyl)carbamate

C23H24ClN3O5 — CID 153289096

IUPAC[6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl] N-(4-nitrophenyl)carbamate
SMILESCCC(NC(=O)c1ccc(Cl)cc1)C1C2CC(OC(=O)Nc3ccc([N+](=O)[O-])cc3)CC21
InChIInChI=1S/C23H24ClN3O5/c1-2-20(26-22(28)13-3-5-14(24)6-4-13)21-18-11-17(12-19(18)21)32-23(29)25-15-7-9-16(10-8-15)27(30)31/h3-10,17-21H,2,11-12H2,1H3,(H,25,29)(H,26,28)
InChIKeyBLCNHDPDWDBJOO-UHFFFAOYSA-N
MW457.91 g/mol
LogP5.03
Rot. Bonds7

About [6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl] N-(4-nitrophenyl)carbamate

[6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl] N-(4-nitrophenyl)carbamate (PubChem CID 153289096) has the molecular formula C23H24ClN3O5 and a molecular weight of 457.91 g/mol. Its IUPAC name is [6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl] N-(4-nitrophenyl)carbamate.

Molecular Properties

Compound Name[6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl] N-(4-nitrophenyl)carbamate
PubChem CID153289096
Molecular FormulaC23H24ClN3O5
Molecular Weight457.91 g/mol
Exact Mass457.14
IUPAC Name[6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl] N-(4-nitrophenyl)carbamate
SMILESCCC(NC(=O)c1ccc(Cl)cc1)C1C2CC(OC(=O)Nc3ccc([N+](=O)[O-])cc3)CC21
InChIInChI=1S/C23H24ClN3O5/c1-2-20(26-22(28)13-3-5-14(24)6-4-13)21-18-11-17(12-19(18)21)32-23(29)25-15-7-9-16(10-8-15)27(30)31/h3-10,17-21H,2,11-12H2,1H3,(H,25,29)(H,26,28)
InChIKeyBLCNHDPDWDBJOO-UHFFFAOYSA-N
XLogP5.03
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.91
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[1-[(1S,5R)-3-[(5-fluoro-3-nitro-2-pyridinyl)amino]-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
CID 153288968
4-chloro-N-[1-[3-(7-chloroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
CID 162478506
4-chloro-N-[1-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)propyl]benzamide
CID 162478471
methyl (2S)-2-[(1S,5R)-6-[(1S)-1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]-2-phenylacetate
CID 153288998
N-[(4-chlorophenyl)carbamoyl]-4-nitrobenzamide
CID 71412019
(4-nitrophenyl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 27917791
4-chloro-N-[4-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]phenyl]benzamide
CID 60582964
4-chloro-N-[1-[3-(6-fluoroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
CID 153288919
N-[(4-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 702118
piperidin-4-yl N-(4-nitrophenyl)carbamate
CID 79337999
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
2-[[(1S,5R)-6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]amino]-2-phenylacetic acid;4-chloro-N-[1-[(1R,5S)-3-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
CID 159436078

Frequently Asked Questions

What is the IUPAC name of [6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl] N-(4-nitrophenyl)carbamate?
The IUPAC name of [6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl] N-(4-nitrophenyl)carbamate (CID 153289096) is [6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl] N-(4-nitrophenyl)carbamate.
What is the SMILES notation for [6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl] N-(4-nitrophenyl)carbamate?
The canonical SMILES for [6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl] N-(4-nitrophenyl)carbamate is CCC(NC(=O)c1ccc(Cl)cc1)C1C2CC(OC(=O)Nc3ccc([N+](=O)[O-])cc3)CC21.
What is the InChIKey of [6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl] N-(4-nitrophenyl)carbamate?
The InChIKey is BLCNHDPDWDBJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O5/c1-2-20(26-22(28)13-3-5-14(24)6-4-13)21-18-11-17(12-19(18)21)32-23(29)25-15-7-9-16(10-8-15)27(30)31/h3-10,17-21H,2,11-12H2,1H3,(H,25,29)(H,26,28).
What are the key properties of [6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl] N-(4-nitrophenyl)carbamate?
[6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl] N-(4-nitrophenyl)carbamate has a molecular weight of 457.91 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl] N-(4-nitrophenyl)carbamate is sourced from PubChem (CID 153289096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).