methyl 1-(azepan-1-yl)isoquinoline-4-carboxylate

C17H20N2O2 — CID 15998604

IUPACmethyl 1-(azepan-1-yl)isoquinoline-4-carboxylate
SMILESCOC(=O)c1cnc(N2CCCCCC2)c2ccccc12
InChIInChI=1S/C17H20N2O2/c1-21-17(20)15-12-18-16(14-9-5-4-8-13(14)15)19-10-6-2-3-7-11-19/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3
InChIKeyYQLKBCQWWMUJIM-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.40
Rot. Bonds2

About methyl 1-(azepan-1-yl)isoquinoline-4-carboxylate

methyl 1-(azepan-1-yl)isoquinoline-4-carboxylate (PubChem CID 15998604) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is methyl 1-(azepan-1-yl)isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(azepan-1-yl)isoquinoline-4-carboxylate
PubChem CID15998604
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Namemethyl 1-(azepan-1-yl)isoquinoline-4-carboxylate
SMILESCOC(=O)c1cnc(N2CCCCCC2)c2ccccc12
InChIInChI=1S/C17H20N2O2/c1-21-17(20)15-12-18-16(14-9-5-4-8-13(14)15)19-10-6-2-3-7-11-19/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3
InChIKeyYQLKBCQWWMUJIM-UHFFFAOYSA-N
XLogP3.40
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(4-piperidin-1-ylpiperidin-1-yl)isoquinoline-4-carboxylate
CID 22581206
methyl 1-(4-carbamoylpiperidin-1-yl)isoquinoline-4-carboxylate
CID 22330783
N-[(4-methoxyphenyl)methyl]-1-piperidin-1-ylisoquinoline-4-carboxamide
CID 46360383
(4-methylpiperazin-1-yl)-(1-pyrrolidin-1-ylisoquinolin-4-yl)methanone
CID 46360427
N-(3-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide
CID 46360419
1-piperidin-1-yl-N-(4-propan-2-ylphenyl)isoquinoline-4-carboxamide
CID 46360377
1-(4-methyl-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid
CID 106766526
N-[2-(4-methylphenyl)ethyl]-1-piperidin-1-ylisoquinoline-4-carboxamide
CID 46360398
1-(4-methylpiperazin-1-yl)isoquinoline-4-carboxylic acid
CID 106766477
1-(1,4-oxazepan-4-yl)isoquinoline-4-carboxylic acid
CID 106766993
N-(4-chloro-2-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide
CID 46360413
[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]-pyrrolidin-1-ylmethanone
CID 122174435

Frequently Asked Questions

What is the IUPAC name of methyl 1-(azepan-1-yl)isoquinoline-4-carboxylate?
The IUPAC name of methyl 1-(azepan-1-yl)isoquinoline-4-carboxylate (CID 15998604) is methyl 1-(azepan-1-yl)isoquinoline-4-carboxylate.
What is the SMILES notation for methyl 1-(azepan-1-yl)isoquinoline-4-carboxylate?
The canonical SMILES for methyl 1-(azepan-1-yl)isoquinoline-4-carboxylate is COC(=O)c1cnc(N2CCCCCC2)c2ccccc12.
What is the InChIKey of methyl 1-(azepan-1-yl)isoquinoline-4-carboxylate?
The InChIKey is YQLKBCQWWMUJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-21-17(20)15-12-18-16(14-9-5-4-8-13(14)15)19-10-6-2-3-7-11-19/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3.
What are the key properties of methyl 1-(azepan-1-yl)isoquinoline-4-carboxylate?
methyl 1-(azepan-1-yl)isoquinoline-4-carboxylate has a molecular weight of 284.36 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(azepan-1-yl)isoquinoline-4-carboxylate is sourced from PubChem (CID 15998604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).