methyl 7-[(4-aminocyclohexyl)carbamoyl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylate

C24H32N2O3 — CID 130269040

IUPACmethyl 7-[(4-aminocyclohexyl)carbamoyl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylate
SMILESCOC(=O)C12CC3CC(c4ccccc4)(CC1(C(=O)NC1CCC(N)CC1)C3)C2
InChIInChI=1S/C24H32N2O3/c1-29-21(28)24-13-16-11-22(15-24,17-5-3-2-4-6-17)14-23(24,12-16)20(27)26-19-9-7-18(25)8-10-19/h2-6,16,18-19H,7-15,25H2,1H3,(H,26,27)
InChIKeyPTGJDUJCJHCWOK-UHFFFAOYSA-N
MW396.53 g/mol
LogP3.06
Rot. Bonds4

About methyl 7-[(4-aminocyclohexyl)carbamoyl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylate

methyl 7-[(4-aminocyclohexyl)carbamoyl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylate (PubChem CID 130269040) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is methyl 7-[(4-aminocyclohexyl)carbamoyl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(4-aminocyclohexyl)carbamoyl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylate
PubChem CID130269040
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Namemethyl 7-[(4-aminocyclohexyl)carbamoyl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylate
SMILESCOC(=O)C12CC3CC(c4ccccc4)(CC1(C(=O)NC1CCC(N)CC1)C3)C2
InChIInChI=1S/C24H32N2O3/c1-29-21(28)24-13-16-11-22(15-24,17-5-3-2-4-6-17)14-23(24,12-16)20(27)26-19-9-7-18(25)8-10-19/h2-6,16,18-19H,7-15,25H2,1H3,(H,26,27)
InChIKeyPTGJDUJCJHCWOK-UHFFFAOYSA-N
XLogP3.06
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 7-[(4-aminocyclohexyl)carbamoyl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylate with MolForge

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Related Compounds

methyl 7-[(4-aminocyclohexylidene)carbamoyl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylate
CID 166908989
N-(4-aminocyclohexyl)-3-methyl-5-phenyladamantane-1-carboxamide
CID 152871733
(3S,5R)-N-(4-aminocyclohexyl)-3-(2-fluoroethyl)-5-phenyladamantane-1-carboxamide
CID 137436155
(1R,7R)-7-ethyl-N-(4-iminocyclohexyl)-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxamide
CID 166908964
N-(4-aminocyclohexyl)-3-(3-methylphenyl)adamantane-1-carboxamide
CID 171762327
N-[4-(aminomethyl)cyclohexyl]-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide
CID 142519882
N-(4-aminocyclohexyl)-6-(2-methoxyethyl)-3-phenyladamantane-1-carboxamide
CID 175633706
(7R)-N-(4-aminocyclohexyl)-6-ethyl-3-phenyladamantane-1-carboxamide
CID 162754679
N-(4-aminocyclohexyl)-1-(3-methylphenyl)tricyclo[3.3.1.03,7]nonane-3-carboxamide
CID 130269796
(1R,7R)-7-(2-fluoroethyl)-N-(4-iminocyclohexyl)-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxamide
CID 137435860
N-(4-aminocyclohexyl)-6-(methylsulfanylmethyl)-3-phenyltetracyclo[3.3.1.03,9.07,9]nonane-1-carboxamide
CID 162525888
(1R,7R)-7-(2-fluoroethyl)-N-[(2R,4S)-2-methylpiperidin-4-yl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxamide
CID 137436221

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(4-aminocyclohexyl)carbamoyl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylate?
The IUPAC name of methyl 7-[(4-aminocyclohexyl)carbamoyl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylate (CID 130269040) is methyl 7-[(4-aminocyclohexyl)carbamoyl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylate.
What is the SMILES notation for methyl 7-[(4-aminocyclohexyl)carbamoyl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylate?
The canonical SMILES for methyl 7-[(4-aminocyclohexyl)carbamoyl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylate is COC(=O)C12CC3CC(c4ccccc4)(CC1(C(=O)NC1CCC(N)CC1)C3)C2.
What is the InChIKey of methyl 7-[(4-aminocyclohexyl)carbamoyl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylate?
The InChIKey is PTGJDUJCJHCWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-29-21(28)24-13-16-11-22(15-24,17-5-3-2-4-6-17)14-23(24,12-16)20(27)26-19-9-7-18(25)8-10-19/h2-6,16,18-19H,7-15,25H2,1H3,(H,26,27).
What are the key properties of methyl 7-[(4-aminocyclohexyl)carbamoyl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylate?
methyl 7-[(4-aminocyclohexyl)carbamoyl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylate has a molecular weight of 396.53 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(4-aminocyclohexyl)carbamoyl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylate is sourced from PubChem (CID 130269040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).