methyl 3-[(4-tert-butylcyclohexyl)amino]-4-chloroisoquinoline-6-carboxylate

C21H27ClN2O2 — CID 90029440

IUPACmethyl 3-[(4-tert-butylcyclohexyl)amino]-4-chloroisoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2cnc(NC3CCC(C(C)(C)C)CC3)c(Cl)c2c1
InChIInChI=1S/C21H27ClN2O2/c1-21(2,3)15-7-9-16(10-8-15)24-19-18(22)17-11-13(20(25)26-4)5-6-14(17)12-23-19/h5-6,11-12,15-16H,7-10H2,1-4H3,(H,23,24)
InChIKeyWXGJUYOEKFAZLW-UHFFFAOYSA-N
MW374.91 g/mol
LogP5.69
Rot. Bonds3

About methyl 3-[(4-tert-butylcyclohexyl)amino]-4-chloroisoquinoline-6-carboxylate

methyl 3-[(4-tert-butylcyclohexyl)amino]-4-chloroisoquinoline-6-carboxylate (PubChem CID 90029440) has the molecular formula C21H27ClN2O2 and a molecular weight of 374.91 g/mol. Its IUPAC name is methyl 3-[(4-tert-butylcyclohexyl)amino]-4-chloroisoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-tert-butylcyclohexyl)amino]-4-chloroisoquinoline-6-carboxylate
PubChem CID90029440
Molecular FormulaC21H27ClN2O2
Molecular Weight374.91 g/mol
Exact Mass374.18
IUPAC Namemethyl 3-[(4-tert-butylcyclohexyl)amino]-4-chloroisoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2cnc(NC3CCC(C(C)(C)C)CC3)c(Cl)c2c1
InChIInChI=1S/C21H27ClN2O2/c1-21(2,3)15-7-9-16(10-8-15)24-19-18(22)17-11-13(20(25)26-4)5-6-14(17)12-23-19/h5-6,11-12,15-16H,7-10H2,1-4H3,(H,23,24)
InChIKeyWXGJUYOEKFAZLW-UHFFFAOYSA-N
XLogP5.69
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.91
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-tert-butylcyclohexyl)amino]-4-chloroisoquinoline-6-carboxylate?
The IUPAC name of methyl 3-[(4-tert-butylcyclohexyl)amino]-4-chloroisoquinoline-6-carboxylate (CID 90029440) is methyl 3-[(4-tert-butylcyclohexyl)amino]-4-chloroisoquinoline-6-carboxylate.
What is the SMILES notation for methyl 3-[(4-tert-butylcyclohexyl)amino]-4-chloroisoquinoline-6-carboxylate?
The canonical SMILES for methyl 3-[(4-tert-butylcyclohexyl)amino]-4-chloroisoquinoline-6-carboxylate is COC(=O)c1ccc2cnc(NC3CCC(C(C)(C)C)CC3)c(Cl)c2c1.
What is the InChIKey of methyl 3-[(4-tert-butylcyclohexyl)amino]-4-chloroisoquinoline-6-carboxylate?
The InChIKey is WXGJUYOEKFAZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O2/c1-21(2,3)15-7-9-16(10-8-15)24-19-18(22)17-11-13(20(25)26-4)5-6-14(17)12-23-19/h5-6,11-12,15-16H,7-10H2,1-4H3,(H,23,24).
What are the key properties of methyl 3-[(4-tert-butylcyclohexyl)amino]-4-chloroisoquinoline-6-carboxylate?
methyl 3-[(4-tert-butylcyclohexyl)amino]-4-chloroisoquinoline-6-carboxylate has a molecular weight of 374.91 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-tert-butylcyclohexyl)amino]-4-chloroisoquinoline-6-carboxylate is sourced from PubChem (CID 90029440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).