3-methyl-1-(pentan-3-ylamino)isoquinoline-4-carbonitrile

C16H19N3 — CID 132916644

IUPAC3-methyl-1-(pentan-3-ylamino)isoquinoline-4-carbonitrile
SMILESCCC(CC)Nc1nc(C)c(C#N)c2ccccc12
InChIInChI=1S/C16H19N3/c1-4-12(5-2)19-16-14-9-7-6-8-13(14)15(10-17)11(3)18-16/h6-9,12H,4-5H2,1-3H3,(H,18,19)
InChIKeyRMGRRDBQVJVCBQ-UHFFFAOYSA-N
MW253.35 g/mol
LogP4.02
Rot. Bonds4

About 3-methyl-1-(pentan-3-ylamino)isoquinoline-4-carbonitrile

3-methyl-1-(pentan-3-ylamino)isoquinoline-4-carbonitrile (PubChem CID 132916644) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is 3-methyl-1-(pentan-3-ylamino)isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-(pentan-3-ylamino)isoquinoline-4-carbonitrile
PubChem CID132916644
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name3-methyl-1-(pentan-3-ylamino)isoquinoline-4-carbonitrile
SMILESCCC(CC)Nc1nc(C)c(C#N)c2ccccc12
InChIInChI=1S/C16H19N3/c1-4-12(5-2)19-16-14-9-7-6-8-13(14)15(10-17)11(3)18-16/h6-9,12H,4-5H2,1-3H3,(H,18,19)
InChIKeyRMGRRDBQVJVCBQ-UHFFFAOYSA-N
XLogP4.02
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 112445
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CID 121231448
CID 121231448
CID 121250394
CID 121250394
CID 121250396
CID 121250396
CID 121250401
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CID 121250406
CID 121250406
CID 685004
CID 685004
CID 777799
CID 777799
CID 12548157
CID 12548157

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(pentan-3-ylamino)isoquinoline-4-carbonitrile?
The IUPAC name of 3-methyl-1-(pentan-3-ylamino)isoquinoline-4-carbonitrile (CID 132916644) is 3-methyl-1-(pentan-3-ylamino)isoquinoline-4-carbonitrile.
What is the SMILES notation for 3-methyl-1-(pentan-3-ylamino)isoquinoline-4-carbonitrile?
The canonical SMILES for 3-methyl-1-(pentan-3-ylamino)isoquinoline-4-carbonitrile is CCC(CC)Nc1nc(C)c(C#N)c2ccccc12.
What is the InChIKey of 3-methyl-1-(pentan-3-ylamino)isoquinoline-4-carbonitrile?
The InChIKey is RMGRRDBQVJVCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c1-4-12(5-2)19-16-14-9-7-6-8-13(14)15(10-17)11(3)18-16/h6-9,12H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 3-methyl-1-(pentan-3-ylamino)isoquinoline-4-carbonitrile?
3-methyl-1-(pentan-3-ylamino)isoquinoline-4-carbonitrile has a molecular weight of 253.35 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(pentan-3-ylamino)isoquinoline-4-carbonitrile is sourced from PubChem (CID 132916644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).