N-(4-aminocyclohexyl)-3-phenyl-1'-phenylmethoxyspiro[adamantane-6,2'-aziridine]-1-carboxamide

C31H39N3O2 — CID 175626949

IUPACN-(4-aminocyclohexyl)-3-phenyl-1'-phenylmethoxyspiro[adamantane-6,2'-aziridine]-1-carboxamide
SMILESNC1CCC(NC(=O)C23CC4CC(c5ccccc5)(CC(C2)C42CN2OCc2ccccc2)C3)CC1
InChIInChI=1S/C31H39N3O2/c32-26-11-13-27(14-12-26)33-28(35)30-17-24-15-29(20-30,23-9-5-2-6-10-23)16-25(18-30)31(24)21-34(31)36-19-22-7-3-1-4-8-22/h1-10,24-27H,11-21,32H2,(H,33,35)
InChIKeyKFQHFVKLSHFHBE-UHFFFAOYSA-N
MW485.67 g/mol
LogP4.71
Rot. Bonds6

About N-(4-aminocyclohexyl)-3-phenyl-1'-phenylmethoxyspiro[adamantane-6,2'-aziridine]-1-carboxamide

N-(4-aminocyclohexyl)-3-phenyl-1'-phenylmethoxyspiro[adamantane-6,2'-aziridine]-1-carboxamide (PubChem CID 175626949) has the molecular formula C31H39N3O2 and a molecular weight of 485.67 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-3-phenyl-1'-phenylmethoxyspiro[adamantane-6,2'-aziridine]-1-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-3-phenyl-1'-phenylmethoxyspiro[adamantane-6,2'-aziridine]-1-carboxamide
PubChem CID175626949
Molecular FormulaC31H39N3O2
Molecular Weight485.67 g/mol
Exact Mass485.30
IUPAC NameN-(4-aminocyclohexyl)-3-phenyl-1'-phenylmethoxyspiro[adamantane-6,2'-aziridine]-1-carboxamide
SMILESNC1CCC(NC(=O)C23CC4CC(c5ccccc5)(CC(C2)C42CN2OCc2ccccc2)C3)CC1
InChIInChI=1S/C31H39N3O2/c32-26-11-13-27(14-12-26)33-28(35)30-17-24-15-29(20-30,23-9-5-2-6-10-23)16-25(18-30)31(24)21-34(31)36-19-22-7-3-1-4-8-22/h1-10,24-27H,11-21,32H2,(H,33,35)
InChIKeyKFQHFVKLSHFHBE-UHFFFAOYSA-N
XLogP4.71
TPSA67.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.67
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(7R)-N-(4-aminocyclohexyl)-6-ethyl-3-phenyladamantane-1-carboxamide
CID 162754679
N-(4-aminocyclohexyl)-6-(2-methoxyethyl)-3-phenyladamantane-1-carboxamide
CID 175633706
N-[4-(aminomethyl)cyclohexyl]-6-benzyl-3-phenyladamantane-1-carboxamide
CID 162525714
N-(4-aminocyclohexyl)-3-phenyl-6-(3,3,3-trifluoropropylidene)adamantane-1-carboxamide
CID 162525365
(3S,5R)-N-(4-aminocyclohexyl)-5-(2-fluoroethyl)-3-phenyltetracyclo[5.2.1.03,8.05,8]decane-1-carboxamide
CID 137436257
N-(4-aminocyclohexyl)-3-methyl-5-phenyladamantane-1-carboxamide
CID 152871733
N-[4-(aminomethyl)cyclohexyl]-6-(cyclopropylmethylidene)-3-phenyladamantane-1-carboxamide
CID 175627195
(3S,5R)-N-(4-aminocyclohexyl)-3-(2-fluoroethyl)-5-phenyladamantane-1-carboxamide
CID 137436155
N-[4-(aminomethyl)cyclohexyl]-6-[(ethoxyamino)methyl]-3-phenyladamantane-1-carboxamide
CID 175633191
N-[4-(aminomethyl)cyclohexyl]-6-(3,3-difluoropropyl)-3-phenyladamantane-1-carboxamide
CID 175630052
N-(4-aminocyclohexyl)-3-(3-methylphenyl)adamantane-1-carboxamide
CID 171762327
methyl 7-[(4-aminocyclohexyl)carbamoyl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylate
CID 130269040

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-3-phenyl-1'-phenylmethoxyspiro[adamantane-6,2'-aziridine]-1-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-3-phenyl-1'-phenylmethoxyspiro[adamantane-6,2'-aziridine]-1-carboxamide (CID 175626949) is N-(4-aminocyclohexyl)-3-phenyl-1'-phenylmethoxyspiro[adamantane-6,2'-aziridine]-1-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-3-phenyl-1'-phenylmethoxyspiro[adamantane-6,2'-aziridine]-1-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-3-phenyl-1'-phenylmethoxyspiro[adamantane-6,2'-aziridine]-1-carboxamide is NC1CCC(NC(=O)C23CC4CC(c5ccccc5)(CC(C2)C42CN2OCc2ccccc2)C3)CC1.
What is the InChIKey of N-(4-aminocyclohexyl)-3-phenyl-1'-phenylmethoxyspiro[adamantane-6,2'-aziridine]-1-carboxamide?
The InChIKey is KFQHFVKLSHFHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O2/c32-26-11-13-27(14-12-26)33-28(35)30-17-24-15-29(20-30,23-9-5-2-6-10-23)16-25(18-30)31(24)21-34(31)36-19-22-7-3-1-4-8-22/h1-10,24-27H,11-21,32H2,(H,33,35).
What are the key properties of N-(4-aminocyclohexyl)-3-phenyl-1'-phenylmethoxyspiro[adamantane-6,2'-aziridine]-1-carboxamide?
N-(4-aminocyclohexyl)-3-phenyl-1'-phenylmethoxyspiro[adamantane-6,2'-aziridine]-1-carboxamide has a molecular weight of 485.67 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-3-phenyl-1'-phenylmethoxyspiro[adamantane-6,2'-aziridine]-1-carboxamide is sourced from PubChem (CID 175626949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).