1-[1-[4-[6-(3H-imidazo[4,5-c]pyridin-2-yl)-6-oxohexoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one

C33H35N5O4 — CID 19031006

IUPAC1-[1-[4-[6-(3H-imidazo[4,5-c]pyridin-2-yl)-6-oxohexoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one
SMILESO=C(CCCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1)c1nc2ccncc2[nH]1
InChIInChI=1S/C33H35N5O4/c39-30(32-35-27-15-18-34-22-28(27)36-32)8-2-1-5-21-42-26-12-9-24(10-13-26)33(41)37-19-16-25(17-20-37)38-29-7-4-3-6-23(29)11-14-31(38)40/h3-4,6-7,9-10,12-13,15,18,22,25H,1-2,5,8,11,14,16-17,19-21H2,(H,35,36)
InChIKeyTXGVHTCNCSISRR-UHFFFAOYSA-N
MW565.67 g/mol
LogP5.36
Rot. Bonds10

About 1-[1-[4-[6-(3H-imidazo[4,5-c]pyridin-2-yl)-6-oxohexoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one

1-[1-[4-[6-(3H-imidazo[4,5-c]pyridin-2-yl)-6-oxohexoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one (PubChem CID 19031006) has the molecular formula C33H35N5O4 and a molecular weight of 565.67 g/mol. Its IUPAC name is 1-[1-[4-[6-(3H-imidazo[4,5-c]pyridin-2-yl)-6-oxohexoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-[1-[4-[6-(3H-imidazo[4,5-c]pyridin-2-yl)-6-oxohexoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one
PubChem CID19031006
Molecular FormulaC33H35N5O4
Molecular Weight565.67 g/mol
Exact Mass565.27
IUPAC Name1-[1-[4-[6-(3H-imidazo[4,5-c]pyridin-2-yl)-6-oxohexoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one
SMILESO=C(CCCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1)c1nc2ccncc2[nH]1
InChIInChI=1S/C33H35N5O4/c39-30(32-35-27-15-18-34-22-28(27)36-32)8-2-1-5-21-42-26-12-9-24(10-13-26)33(41)37-19-16-25(17-20-37)38-29-7-4-3-6-23(29)11-14-31(38)40/h3-4,6-7,9-10,12-13,15,18,22,25H,1-2,5,8,11,14,16-17,19-21H2,(H,35,36)
InChIKeyTXGVHTCNCSISRR-UHFFFAOYSA-N
XLogP5.36
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.67
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[6-(3H-imidazo[4,5-c]pyridin-2-yl)-6-oxohexoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-[1-[4-[6-(3H-imidazo[4,5-c]pyridin-2-yl)-6-oxohexoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one (CID 19031006) is 1-[1-[4-[6-(3H-imidazo[4,5-c]pyridin-2-yl)-6-oxohexoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-[1-[4-[6-(3H-imidazo[4,5-c]pyridin-2-yl)-6-oxohexoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-[1-[4-[6-(3H-imidazo[4,5-c]pyridin-2-yl)-6-oxohexoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one is O=C(CCCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1)c1nc2ccncc2[nH]1.
What is the InChIKey of 1-[1-[4-[6-(3H-imidazo[4,5-c]pyridin-2-yl)-6-oxohexoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one?
The InChIKey is TXGVHTCNCSISRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O4/c39-30(32-35-27-15-18-34-22-28(27)36-32)8-2-1-5-21-42-26-12-9-24(10-13-26)33(41)37-19-16-25(17-20-37)38-29-7-4-3-6-23(29)11-14-31(38)40/h3-4,6-7,9-10,12-13,15,18,22,25H,1-2,5,8,11,14,16-17,19-21H2,(H,35,36).
What are the key properties of 1-[1-[4-[6-(3H-imidazo[4,5-c]pyridin-2-yl)-6-oxohexoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one?
1-[1-[4-[6-(3H-imidazo[4,5-c]pyridin-2-yl)-6-oxohexoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one has a molecular weight of 565.67 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[6-(3H-imidazo[4,5-c]pyridin-2-yl)-6-oxohexoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 19031006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).