N-(2-methoxy-2-methylpropyl)-1-(methylamino)isoquinoline-3-carboxamide

C16H21N3O2 — CID 104765623

IUPACN-(2-methoxy-2-methylpropyl)-1-(methylamino)isoquinoline-3-carboxamide
SMILESCNc1nc(C(=O)NCC(C)(C)OC)cc2ccccc12
InChIInChI=1S/C16H21N3O2/c1-16(2,21-4)10-18-15(20)13-9-11-7-5-6-8-12(11)14(17-3)19-13/h5-9H,10H2,1-4H3,(H,17,19)(H,18,20)
InChIKeyDGAWEOWWCQBVAZ-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.43
Rot. Bonds5

About N-(2-methoxy-2-methylpropyl)-1-(methylamino)isoquinoline-3-carboxamide

N-(2-methoxy-2-methylpropyl)-1-(methylamino)isoquinoline-3-carboxamide (PubChem CID 104765623) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-(2-methoxy-2-methylpropyl)-1-(methylamino)isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(2-methoxy-2-methylpropyl)-1-(methylamino)isoquinoline-3-carboxamide
PubChem CID104765623
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-(2-methoxy-2-methylpropyl)-1-(methylamino)isoquinoline-3-carboxamide
SMILESCNc1nc(C(=O)NCC(C)(C)OC)cc2ccccc12
InChIInChI=1S/C16H21N3O2/c1-16(2,21-4)10-18-15(20)13-9-11-7-5-6-8-12(11)14(17-3)19-13/h5-9H,10H2,1-4H3,(H,17,19)(H,18,20)
InChIKeyDGAWEOWWCQBVAZ-UHFFFAOYSA-N
XLogP2.43
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,2-dimethylbutyl)-1-(methylamino)isoquinoline-3-carboxamide
CID 103464570
1-(methylamino)-N-propylisoquinoline-3-carboxamide
CID 62171984
N-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-3-carboxamide
CID 115408617
N-ethyl-1-(propylamino)isoquinoline-3-carboxamide
CID 55042554
1-[(2-ethoxy-2-methylpropyl)amino]isoquinoline-3-carboxylic acid
CID 114942702
1-chloro-N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-3-carboxamide
CID 115282633
N-(cyclopropylmethyl)-1-(ethylamino)isoquinoline-3-carboxamide
CID 62173096
N-(2-hydroxyethyl)-1-(methylamino)-N-propylisoquinoline-3-carboxamide
CID 62174192
N-ethyl-1-(methylamino)-N-propan-2-ylisoquinoline-3-carboxamide
CID 62168608
methyl 2-[(1-chloroisoquinoline-3-carbonyl)amino]acetate
CID 43343362
6-(ethylamino)-N-(2-methoxy-2-methylpropyl)pyridine-2-carboxamide
CID 104765646
N-(2,2-difluoroethyl)-1-(ethylamino)isoquinoline-3-carboxamide
CID 115408648

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-2-methylpropyl)-1-(methylamino)isoquinoline-3-carboxamide?
The IUPAC name of N-(2-methoxy-2-methylpropyl)-1-(methylamino)isoquinoline-3-carboxamide (CID 104765623) is N-(2-methoxy-2-methylpropyl)-1-(methylamino)isoquinoline-3-carboxamide.
What is the SMILES notation for N-(2-methoxy-2-methylpropyl)-1-(methylamino)isoquinoline-3-carboxamide?
The canonical SMILES for N-(2-methoxy-2-methylpropyl)-1-(methylamino)isoquinoline-3-carboxamide is CNc1nc(C(=O)NCC(C)(C)OC)cc2ccccc12.
What is the InChIKey of N-(2-methoxy-2-methylpropyl)-1-(methylamino)isoquinoline-3-carboxamide?
The InChIKey is DGAWEOWWCQBVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-16(2,21-4)10-18-15(20)13-9-11-7-5-6-8-12(11)14(17-3)19-13/h5-9H,10H2,1-4H3,(H,17,19)(H,18,20).
What are the key properties of N-(2-methoxy-2-methylpropyl)-1-(methylamino)isoquinoline-3-carboxamide?
N-(2-methoxy-2-methylpropyl)-1-(methylamino)isoquinoline-3-carboxamide has a molecular weight of 287.36 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-2-methylpropyl)-1-(methylamino)isoquinoline-3-carboxamide is sourced from PubChem (CID 104765623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).