N-[(3'R,7R)-5,5-dimethyl-2-oxo-3'-pentylspiro[3-oxa-1-azabicyclo[4.1.0]heptane-7,2'-aziridine]-1'-yl]-2-formylbenzamide

C21H27N3O4 — CID 118601184

IUPACN-[(3'R,7R)-5,5-dimethyl-2-oxo-3'-pentylspiro[3-oxa-1-azabicyclo[4.1.0]heptane-7,2'-aziridine]-1'-yl]-2-formylbenzamide
SMILESCCCCC[C@H]1N(NC(=O)c2ccccc2C=O)[C@]12C1N2C(=O)OCC1(C)C
InChIInChI=1S/C21H27N3O4/c1-4-5-6-11-16-21(18-20(2,3)13-28-19(27)23(18)21)24(16)22-17(26)15-10-8-7-9-14(15)12-25/h7-10,12,16,18H,4-6,11,13H2,1-3H3,(H,22,26)/t16-,18?,21+,23?,24?/m1/s1
InChIKeyKBTKNOVPRZWOCU-YJSCYURUSA-N
MW385.46 g/mol
LogP2.97
Rot. Bonds7

About N-[(3'R,7R)-5,5-dimethyl-2-oxo-3'-pentylspiro[3-oxa-1-azabicyclo[4.1.0]heptane-7,2'-aziridine]-1'-yl]-2-formylbenzamide

N-[(3'R,7R)-5,5-dimethyl-2-oxo-3'-pentylspiro[3-oxa-1-azabicyclo[4.1.0]heptane-7,2'-aziridine]-1'-yl]-2-formylbenzamide (PubChem CID 118601184) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is N-[(3'R,7R)-5,5-dimethyl-2-oxo-3'-pentylspiro[3-oxa-1-azabicyclo[4.1.0]heptane-7,2'-aziridine]-1'-yl]-2-formylbenzamide.

Molecular Properties

Compound NameN-[(3'R,7R)-5,5-dimethyl-2-oxo-3'-pentylspiro[3-oxa-1-azabicyclo[4.1.0]heptane-7,2'-aziridine]-1'-yl]-2-formylbenzamide
PubChem CID118601184
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC NameN-[(3'R,7R)-5,5-dimethyl-2-oxo-3'-pentylspiro[3-oxa-1-azabicyclo[4.1.0]heptane-7,2'-aziridine]-1'-yl]-2-formylbenzamide
SMILESCCCCC[C@H]1N(NC(=O)c2ccccc2C=O)[C@]12C1N2C(=O)OCC1(C)C
InChIInChI=1S/C21H27N3O4/c1-4-5-6-11-16-21(18-20(2,3)13-28-19(27)23(18)21)24(16)22-17(26)15-10-8-7-9-14(15)12-25/h7-10,12,16,18H,4-6,11,13H2,1-3H3,(H,22,26)/t16-,18?,21+,23?,24?/m1/s1
InChIKeyKBTKNOVPRZWOCU-YJSCYURUSA-N
XLogP2.97
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3'R,7R)-5,5-dimethyl-2-oxo-3'-pentylspiro[3-oxa-1-azabicyclo[4.1.0]heptane-7,2'-aziridine]-1'-yl]-2-formylbenzamide?
The IUPAC name of N-[(3'R,7R)-5,5-dimethyl-2-oxo-3'-pentylspiro[3-oxa-1-azabicyclo[4.1.0]heptane-7,2'-aziridine]-1'-yl]-2-formylbenzamide (CID 118601184) is N-[(3'R,7R)-5,5-dimethyl-2-oxo-3'-pentylspiro[3-oxa-1-azabicyclo[4.1.0]heptane-7,2'-aziridine]-1'-yl]-2-formylbenzamide.
What is the SMILES notation for N-[(3'R,7R)-5,5-dimethyl-2-oxo-3'-pentylspiro[3-oxa-1-azabicyclo[4.1.0]heptane-7,2'-aziridine]-1'-yl]-2-formylbenzamide?
The canonical SMILES for N-[(3'R,7R)-5,5-dimethyl-2-oxo-3'-pentylspiro[3-oxa-1-azabicyclo[4.1.0]heptane-7,2'-aziridine]-1'-yl]-2-formylbenzamide is CCCCC[C@H]1N(NC(=O)c2ccccc2C=O)[C@]12C1N2C(=O)OCC1(C)C.
What is the InChIKey of N-[(3'R,7R)-5,5-dimethyl-2-oxo-3'-pentylspiro[3-oxa-1-azabicyclo[4.1.0]heptane-7,2'-aziridine]-1'-yl]-2-formylbenzamide?
The InChIKey is KBTKNOVPRZWOCU-YJSCYURUSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-4-5-6-11-16-21(18-20(2,3)13-28-19(27)23(18)21)24(16)22-17(26)15-10-8-7-9-14(15)12-25/h7-10,12,16,18H,4-6,11,13H2,1-3H3,(H,22,26)/t16-,18?,21+,23?,24?/m1/s1.
What are the key properties of N-[(3'R,7R)-5,5-dimethyl-2-oxo-3'-pentylspiro[3-oxa-1-azabicyclo[4.1.0]heptane-7,2'-aziridine]-1'-yl]-2-formylbenzamide?
N-[(3'R,7R)-5,5-dimethyl-2-oxo-3'-pentylspiro[3-oxa-1-azabicyclo[4.1.0]heptane-7,2'-aziridine]-1'-yl]-2-formylbenzamide has a molecular weight of 385.46 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3'R,7R)-5,5-dimethyl-2-oxo-3'-pentylspiro[3-oxa-1-azabicyclo[4.1.0]heptane-7,2'-aziridine]-1'-yl]-2-formylbenzamide is sourced from PubChem (CID 118601184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).