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

C24H30N2O3 — CID 166908989

IUPACmethyl 7-[(4-aminocyclohexylidene)carbamoyl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylate
SMILESCOC(=O)C12CC3CC(c4ccccc4)(CC1(C(=O)N=C1CCC(N)CC1)C3)C2
InChIInChI=1S/C24H30N2O3/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/h2-6,16,18H,7-15,25H2,1H3/b26-19-
InChIKeyIYCDBFBJRPDNNI-XHPQRKPJSA-N
MW394.52 g/mol
LogP3.55
Rot. Bonds3

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

methyl 7-[(4-aminocyclohexylidene)carbamoyl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylate (PubChem CID 166908989) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is methyl 7-[(4-aminocyclohexylidene)carbamoyl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(4-aminocyclohexylidene)carbamoyl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylate
PubChem CID166908989
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Namemethyl 7-[(4-aminocyclohexylidene)carbamoyl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylate
SMILESCOC(=O)C12CC3CC(c4ccccc4)(CC1(C(=O)N=C1CCC(N)CC1)C3)C2
InChIInChI=1S/C24H30N2O3/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/h2-6,16,18H,7-15,25H2,1H3/b26-19-
InChIKeyIYCDBFBJRPDNNI-XHPQRKPJSA-N
XLogP3.55
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(4-aminocyclohexylidene)carbamoyl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylate?
The IUPAC name of methyl 7-[(4-aminocyclohexylidene)carbamoyl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylate (CID 166908989) is methyl 7-[(4-aminocyclohexylidene)carbamoyl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylate.
What is the SMILES notation for methyl 7-[(4-aminocyclohexylidene)carbamoyl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylate?
The canonical SMILES for methyl 7-[(4-aminocyclohexylidene)carbamoyl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylate is COC(=O)C12CC3CC(c4ccccc4)(CC1(C(=O)N=C1CCC(N)CC1)C3)C2.
What is the InChIKey of methyl 7-[(4-aminocyclohexylidene)carbamoyl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylate?
The InChIKey is IYCDBFBJRPDNNI-XHPQRKPJSA-N. The full InChI is InChI=1S/C24H30N2O3/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/h2-6,16,18H,7-15,25H2,1H3/b26-19-.
What are the key properties of methyl 7-[(4-aminocyclohexylidene)carbamoyl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylate?
methyl 7-[(4-aminocyclohexylidene)carbamoyl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylate has a molecular weight of 394.52 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(4-aminocyclohexylidene)carbamoyl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylate is sourced from PubChem (CID 166908989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).