1-amino-N-(3-hydroxypropyl)-N-propan-2-ylisoquinoline-4-carboxamide

C16H21N3O2 — CID 106771545

IUPAC1-amino-N-(3-hydroxypropyl)-N-propan-2-ylisoquinoline-4-carboxamide
SMILESCC(C)N(CCCO)C(=O)c1cnc(N)c2ccccc12
InChIInChI=1S/C16H21N3O2/c1-11(2)19(8-5-9-20)16(21)14-10-18-15(17)13-7-4-3-6-12(13)14/h3-4,6-7,10-11,20H,5,8-9H2,1-2H3,(H2,17,18)
InChIKeyVRVCYGLBSFNSDR-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.05
Rot. Bonds5

About 1-amino-N-(3-hydroxypropyl)-N-propan-2-ylisoquinoline-4-carboxamide

1-amino-N-(3-hydroxypropyl)-N-propan-2-ylisoquinoline-4-carboxamide (PubChem CID 106771545) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-amino-N-(3-hydroxypropyl)-N-propan-2-ylisoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-amino-N-(3-hydroxypropyl)-N-propan-2-ylisoquinoline-4-carboxamide
PubChem CID106771545
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-amino-N-(3-hydroxypropyl)-N-propan-2-ylisoquinoline-4-carboxamide
SMILESCC(C)N(CCCO)C(=O)c1cnc(N)c2ccccc12
InChIInChI=1S/C16H21N3O2/c1-11(2)19(8-5-9-20)16(21)14-10-18-15(17)13-7-4-3-6-12(13)14/h3-4,6-7,10-11,20H,5,8-9H2,1-2H3,(H2,17,18)
InChIKeyVRVCYGLBSFNSDR-UHFFFAOYSA-N
XLogP2.05
TPSA79.45 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 ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-N-propan-2-yl-N-propylisoquinoline-4-carboxamide
CID 106770496
1-amino-N-ethyl-N-(3-hydroxypropyl)isoquinoline-4-carboxamide
CID 106772800
1-amino-N-[2-(dimethylamino)ethyl]-N-methylisoquinoline-4-carboxamide
CID 106771901
N-(3-hydroxypropyl)-2-iodo-N-propan-2-ylbenzamide
CID 61039022
1-amino-N-(2-hydroxyethyl)-N-(2-methoxyethyl)isoquinoline-4-carboxamide
CID 106772798
N-ethyl-1-hydrazinyl-N-propan-2-ylisoquinoline-4-carboxamide
CID 106773895
3-amino-N-(3-hydroxypropyl)-7-methyl-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 107112953
N-ethyl-1-(methylamino)-N-propan-2-ylisoquinoline-4-carboxamide
CID 106770477
6-amino-N-(3-hydroxypropyl)-N-propan-2-yl-1H-indole-3-carboxamide
CID 61138342
N-(3-hydroxypropyl)-1,5-dimethyl-N-propan-2-ylpyrazole-4-carboxamide
CID 54916720
3-chloro-N-(3-hydroxypropyl)-2-methyl-N-propan-2-ylbenzamide
CID 107097730
1-amino-N-(2-methylsulfanylpropyl)isoquinoline-4-carboxamide
CID 106772784

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-(3-hydroxypropyl)-N-propan-2-ylisoquinoline-4-carboxamide?
The IUPAC name of 1-amino-N-(3-hydroxypropyl)-N-propan-2-ylisoquinoline-4-carboxamide (CID 106771545) is 1-amino-N-(3-hydroxypropyl)-N-propan-2-ylisoquinoline-4-carboxamide.
What is the SMILES notation for 1-amino-N-(3-hydroxypropyl)-N-propan-2-ylisoquinoline-4-carboxamide?
The canonical SMILES for 1-amino-N-(3-hydroxypropyl)-N-propan-2-ylisoquinoline-4-carboxamide is CC(C)N(CCCO)C(=O)c1cnc(N)c2ccccc12.
What is the InChIKey of 1-amino-N-(3-hydroxypropyl)-N-propan-2-ylisoquinoline-4-carboxamide?
The InChIKey is VRVCYGLBSFNSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11(2)19(8-5-9-20)16(21)14-10-18-15(17)13-7-4-3-6-12(13)14/h3-4,6-7,10-11,20H,5,8-9H2,1-2H3,(H2,17,18).
What are the key properties of 1-amino-N-(3-hydroxypropyl)-N-propan-2-ylisoquinoline-4-carboxamide?
1-amino-N-(3-hydroxypropyl)-N-propan-2-ylisoquinoline-4-carboxamide has a molecular weight of 287.36 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-(3-hydroxypropyl)-N-propan-2-ylisoquinoline-4-carboxamide is sourced from PubChem (CID 106771545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).