methyl 7-[(4-tert-butylcyclohexyl)carbamoyl]-1-(cyclopentylmethyl)isoquinoline-3-carboxylate

C28H38N2O3 — CID 68871420

IUPACmethyl 7-[(4-tert-butylcyclohexyl)carbamoyl]-1-(cyclopentylmethyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2ccc(C(=O)NC3CCC(C(C)(C)C)CC3)cc2c(CC2CCCC2)n1
InChIInChI=1S/C28H38N2O3/c1-28(2,3)21-11-13-22(14-12-21)29-26(31)20-10-9-19-17-25(27(32)33-4)30-24(23(19)16-20)15-18-7-5-6-8-18/h9-10,16-18,21-22H,5-8,11-15H2,1-4H3,(H,29,31)
InChIKeyPVJJSKRUPSDQJY-UHFFFAOYSA-N
MW450.62 g/mol
LogP6.09
Rot. Bonds5

About methyl 7-[(4-tert-butylcyclohexyl)carbamoyl]-1-(cyclopentylmethyl)isoquinoline-3-carboxylate

methyl 7-[(4-tert-butylcyclohexyl)carbamoyl]-1-(cyclopentylmethyl)isoquinoline-3-carboxylate (PubChem CID 68871420) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is methyl 7-[(4-tert-butylcyclohexyl)carbamoyl]-1-(cyclopentylmethyl)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(4-tert-butylcyclohexyl)carbamoyl]-1-(cyclopentylmethyl)isoquinoline-3-carboxylate
PubChem CID68871420
Molecular FormulaC28H38N2O3
Molecular Weight450.62 g/mol
Exact Mass450.29
IUPAC Namemethyl 7-[(4-tert-butylcyclohexyl)carbamoyl]-1-(cyclopentylmethyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2ccc(C(=O)NC3CCC(C(C)(C)C)CC3)cc2c(CC2CCCC2)n1
InChIInChI=1S/C28H38N2O3/c1-28(2,3)21-11-13-22(14-12-21)29-26(31)20-10-9-19-17-25(27(32)33-4)30-24(23(19)16-20)15-18-7-5-6-8-18/h9-10,16-18,21-22H,5-8,11-15H2,1-4H3,(H,29,31)
InChIKeyPVJJSKRUPSDQJY-UHFFFAOYSA-N
XLogP6.09
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(4-tert-butylcyclohexyl)carbamoyl]-1-(cyclopentylmethyl)isoquinoline-3-carboxylate?
The IUPAC name of methyl 7-[(4-tert-butylcyclohexyl)carbamoyl]-1-(cyclopentylmethyl)isoquinoline-3-carboxylate (CID 68871420) is methyl 7-[(4-tert-butylcyclohexyl)carbamoyl]-1-(cyclopentylmethyl)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 7-[(4-tert-butylcyclohexyl)carbamoyl]-1-(cyclopentylmethyl)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 7-[(4-tert-butylcyclohexyl)carbamoyl]-1-(cyclopentylmethyl)isoquinoline-3-carboxylate is COC(=O)c1cc2ccc(C(=O)NC3CCC(C(C)(C)C)CC3)cc2c(CC2CCCC2)n1.
What is the InChIKey of methyl 7-[(4-tert-butylcyclohexyl)carbamoyl]-1-(cyclopentylmethyl)isoquinoline-3-carboxylate?
The InChIKey is PVJJSKRUPSDQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O3/c1-28(2,3)21-11-13-22(14-12-21)29-26(31)20-10-9-19-17-25(27(32)33-4)30-24(23(19)16-20)15-18-7-5-6-8-18/h9-10,16-18,21-22H,5-8,11-15H2,1-4H3,(H,29,31).
What are the key properties of methyl 7-[(4-tert-butylcyclohexyl)carbamoyl]-1-(cyclopentylmethyl)isoquinoline-3-carboxylate?
methyl 7-[(4-tert-butylcyclohexyl)carbamoyl]-1-(cyclopentylmethyl)isoquinoline-3-carboxylate has a molecular weight of 450.62 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(4-tert-butylcyclohexyl)carbamoyl]-1-(cyclopentylmethyl)isoquinoline-3-carboxylate is sourced from PubChem (CID 68871420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).