1-amino-N-(2-methylpentan-3-yl)isoquinoline-4-carboxamide

C16H21N3O — CID 106771061

IUPAC1-amino-N-(2-methylpentan-3-yl)isoquinoline-4-carboxamide
SMILESCCC(NC(=O)c1cnc(N)c2ccccc12)C(C)C
InChIInChI=1S/C16H21N3O/c1-4-14(10(2)3)19-16(20)13-9-18-15(17)12-8-6-5-7-11(12)13/h5-10,14H,4H2,1-3H3,(H2,17,18)(H,19,20)
InChIKeyYUJYWMUSEPVEDR-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.98
Rot. Bonds4

About 1-amino-N-(2-methylpentan-3-yl)isoquinoline-4-carboxamide

1-amino-N-(2-methylpentan-3-yl)isoquinoline-4-carboxamide (PubChem CID 106771061) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-amino-N-(2-methylpentan-3-yl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-amino-N-(2-methylpentan-3-yl)isoquinoline-4-carboxamide
PubChem CID106771061
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name1-amino-N-(2-methylpentan-3-yl)isoquinoline-4-carboxamide
SMILESCCC(NC(=O)c1cnc(N)c2ccccc12)C(C)C
InChIInChI=1S/C16H21N3O/c1-4-14(10(2)3)19-16(20)13-9-18-15(17)12-8-6-5-7-11(12)13/h5-10,14H,4H2,1-3H3,(H2,17,18)(H,19,20)
InChIKeyYUJYWMUSEPVEDR-UHFFFAOYSA-N
XLogP2.98
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-N-(2-methylsulfanylpropyl)isoquinoline-4-carboxamide
CID 106772784
2-hydroxy-N-(2-methylpentan-3-yl)benzamide
CID 61465472
1-amino-N-(2-methoxyethyl)isoquinoline-4-carboxamide
CID 106770080
1-amino-N-(2-ethoxyethyl)isoquinoline-4-carboxamide
CID 106769712
1-amino-N-(3-methylsulfinylbutyl)isoquinoline-4-carboxamide
CID 106772878
1-amino-N-[2-(2-methylpropoxy)ethyl]isoquinoline-4-carboxamide
CID 106773007
2-iodo-N-(2-methylpentan-3-yl)benzamide
CID 61465043
2-hydrazinyl-N-(2-methylpentan-3-yl)pyridine-3-carboxamide
CID 62248528
3-amino-N-(2-methylpentan-3-yl)pyridine-2-carboxamide
CID 104742079
1-amino-N-propan-2-yl-N-propylisoquinoline-4-carboxamide
CID 106770496
1-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)isoquinoline-4-carboxamide
CID 106098409
4-chloro-N-(2-methylpentan-3-yl)pyridine-3-carboxamide
CID 81226748

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-(2-methylpentan-3-yl)isoquinoline-4-carboxamide?
The IUPAC name of 1-amino-N-(2-methylpentan-3-yl)isoquinoline-4-carboxamide (CID 106771061) is 1-amino-N-(2-methylpentan-3-yl)isoquinoline-4-carboxamide.
What is the SMILES notation for 1-amino-N-(2-methylpentan-3-yl)isoquinoline-4-carboxamide?
The canonical SMILES for 1-amino-N-(2-methylpentan-3-yl)isoquinoline-4-carboxamide is CCC(NC(=O)c1cnc(N)c2ccccc12)C(C)C.
What is the InChIKey of 1-amino-N-(2-methylpentan-3-yl)isoquinoline-4-carboxamide?
The InChIKey is YUJYWMUSEPVEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-4-14(10(2)3)19-16(20)13-9-18-15(17)12-8-6-5-7-11(12)13/h5-10,14H,4H2,1-3H3,(H2,17,18)(H,19,20).
What are the key properties of 1-amino-N-(2-methylpentan-3-yl)isoquinoline-4-carboxamide?
1-amino-N-(2-methylpentan-3-yl)isoquinoline-4-carboxamide has a molecular weight of 271.36 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-(2-methylpentan-3-yl)isoquinoline-4-carboxamide is sourced from PubChem (CID 106771061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).