2-[(3-hydroxycyclohexyl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

C16H22N2O3 — CID 106137616

IUPAC2-[(3-hydroxycyclohexyl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc2c(nc1NCC1CCCC(O)C1)CCC2
InChIInChI=1S/C16H22N2O3/c19-12-5-1-3-10(7-12)9-17-15-13(16(20)21)8-11-4-2-6-14(11)18-15/h8,10,12,19H,1-7,9H2,(H,17,18)(H,20,21)
InChIKeyXSZNIBQKLVEENM-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.23
Rot. Bonds4

About 2-[(3-hydroxycyclohexyl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

2-[(3-hydroxycyclohexyl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid (PubChem CID 106137616) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[(3-hydroxycyclohexyl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-hydroxycyclohexyl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
PubChem CID106137616
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[(3-hydroxycyclohexyl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc2c(nc1NCC1CCCC(O)C1)CCC2
InChIInChI=1S/C16H22N2O3/c19-12-5-1-3-10(7-12)9-17-15-13(16(20)21)8-11-4-2-6-14(11)18-15/h8,10,12,19H,1-7,9H2,(H,17,18)(H,20,21)
InChIKeyXSZNIBQKLVEENM-UHFFFAOYSA-N
XLogP2.23
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxycyclohexyl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(3-hydroxycyclohexyl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid (CID 106137616) is 2-[(3-hydroxycyclohexyl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(3-hydroxycyclohexyl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(3-hydroxycyclohexyl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid is O=C(O)c1cc2c(nc1NCC1CCCC(O)C1)CCC2.
What is the InChIKey of 2-[(3-hydroxycyclohexyl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid?
The InChIKey is XSZNIBQKLVEENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c19-12-5-1-3-10(7-12)9-17-15-13(16(20)21)8-11-4-2-6-14(11)18-15/h8,10,12,19H,1-7,9H2,(H,17,18)(H,20,21).
What are the key properties of 2-[(3-hydroxycyclohexyl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid?
2-[(3-hydroxycyclohexyl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxycyclohexyl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid is sourced from PubChem (CID 106137616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).