1-[3-(aminomethyl)phenyl]-6-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]phenyl]-6H-imidazo[4,5-c]pyridin-7-one

C31H31N5O2 — CID 18754063

IUPAC1-[3-(aminomethyl)phenyl]-6-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]phenyl]-6H-imidazo[4,5-c]pyridin-7-one
SMILESNCc1cccc(-n2cnc3c2C(=O)C(c2ccc(-c4ccccc4CN4CCC(O)CC4)cc2)N=C3)c1
InChIInChI=1S/C31H31N5O2/c32-17-21-4-3-6-25(16-21)36-20-34-28-18-33-29(31(38)30(28)36)23-10-8-22(9-11-23)27-7-2-1-5-24(27)19-35-14-12-26(37)13-15-35/h1-11,16,18,20,26,29,37H,12-15,17,19,32H2
InChIKeyQOMHKRWVHWZULY-UHFFFAOYSA-N
MW505.62 g/mol
LogP4.31
Rot. Bonds6

About 1-[3-(aminomethyl)phenyl]-6-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]phenyl]-6H-imidazo[4,5-c]pyridin-7-one

1-[3-(aminomethyl)phenyl]-6-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]phenyl]-6H-imidazo[4,5-c]pyridin-7-one (PubChem CID 18754063) has the molecular formula C31H31N5O2 and a molecular weight of 505.62 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-6-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]phenyl]-6H-imidazo[4,5-c]pyridin-7-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-6-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]phenyl]-6H-imidazo[4,5-c]pyridin-7-one
PubChem CID18754063
Molecular FormulaC31H31N5O2
Molecular Weight505.62 g/mol
Exact Mass505.25
IUPAC Name1-[3-(aminomethyl)phenyl]-6-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]phenyl]-6H-imidazo[4,5-c]pyridin-7-one
SMILESNCc1cccc(-n2cnc3c2C(=O)C(c2ccc(-c4ccccc4CN4CCC(O)CC4)cc2)N=C3)c1
InChIInChI=1S/C31H31N5O2/c32-17-21-4-3-6-25(16-21)36-20-34-28-18-33-29(31(38)30(28)36)23-10-8-22(9-11-23)27-7-2-1-5-24(27)19-35-14-12-26(37)13-15-35/h1-11,16,18,20,26,29,37H,12-15,17,19,32H2
InChIKeyQOMHKRWVHWZULY-UHFFFAOYSA-N
XLogP4.31
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-6-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]phenyl]-6H-imidazo[4,5-c]pyridin-7-one?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-6-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]phenyl]-6H-imidazo[4,5-c]pyridin-7-one (CID 18754063) is 1-[3-(aminomethyl)phenyl]-6-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]phenyl]-6H-imidazo[4,5-c]pyridin-7-one.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-6-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]phenyl]-6H-imidazo[4,5-c]pyridin-7-one?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-6-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]phenyl]-6H-imidazo[4,5-c]pyridin-7-one is NCc1cccc(-n2cnc3c2C(=O)C(c2ccc(-c4ccccc4CN4CCC(O)CC4)cc2)N=C3)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-6-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]phenyl]-6H-imidazo[4,5-c]pyridin-7-one?
The InChIKey is QOMHKRWVHWZULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O2/c32-17-21-4-3-6-25(16-21)36-20-34-28-18-33-29(31(38)30(28)36)23-10-8-22(9-11-23)27-7-2-1-5-24(27)19-35-14-12-26(37)13-15-35/h1-11,16,18,20,26,29,37H,12-15,17,19,32H2.
What are the key properties of 1-[3-(aminomethyl)phenyl]-6-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]phenyl]-6H-imidazo[4,5-c]pyridin-7-one?
1-[3-(aminomethyl)phenyl]-6-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]phenyl]-6H-imidazo[4,5-c]pyridin-7-one has a molecular weight of 505.62 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-6-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]phenyl]-6H-imidazo[4,5-c]pyridin-7-one is sourced from PubChem (CID 18754063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).