2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C16H21N3O — CID 114629875

IUPAC2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1(C)C(O)CC1Nc1nc2c(cc1C#N)CCCC2
InChIInChI=1S/C16H21N3O/c1-16(2)13(8-14(16)20)19-15-11(9-17)7-10-5-3-4-6-12(10)18-15/h7,13-14,20H,3-6,8H2,1-2H3,(H,18,19)
InChIKeyCUSSVNQNRSZGFW-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.40
Rot. Bonds2

About 2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 114629875) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID114629875
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1(C)C(O)CC1Nc1nc2c(cc1C#N)CCCC2
InChIInChI=1S/C16H21N3O/c1-16(2)13(8-14(16)20)19-15-11(9-17)7-10-5-3-4-6-12(10)18-15/h7,13-14,20H,3-6,8H2,1-2H3,(H,18,19)
InChIKeyCUSSVNQNRSZGFW-UHFFFAOYSA-N
XLogP2.40
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 114629875) is 2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is CC1(C)C(O)CC1Nc1nc2c(cc1C#N)CCCC2.
What is the InChIKey of 2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is CUSSVNQNRSZGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-16(2)13(8-14(16)20)19-15-11(9-17)7-10-5-3-4-6-12(10)18-15/h7,13-14,20H,3-6,8H2,1-2H3,(H,18,19).
What are the key properties of 2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 271.36 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 114629875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).