3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one

C27H25ClN4O3 — CID 129032196

IUPAC3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4cccc(C)c4)c(Cl)c3)c3cnccc32)C1
InChIInChI=1S/C27H25ClN4O3/c1-3-26(33)30-13-5-7-20(17-30)32-23-11-12-29-16-24(23)31(27(32)34)19-9-10-25(22(28)15-19)35-21-8-4-6-18(2)14-21/h3-4,6,8-12,14-16,20H,1,5,7,13,17H2,2H3/t20-/m1/s1
InChIKeyRKSLAOLTCIURFP-HXUWFJFHSA-N
MW488.98 g/mol
LogP5.29
Rot. Bonds5

About 3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one

3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one (PubChem CID 129032196) has the molecular formula C27H25ClN4O3 and a molecular weight of 488.98 g/mol. Its IUPAC name is 3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one
PubChem CID129032196
Molecular FormulaC27H25ClN4O3
Molecular Weight488.98 g/mol
Exact Mass488.16
IUPAC Name3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4cccc(C)c4)c(Cl)c3)c3cnccc32)C1
InChIInChI=1S/C27H25ClN4O3/c1-3-26(33)30-13-5-7-20(17-30)32-23-11-12-29-16-24(23)31(27(32)34)19-9-10-25(22(28)15-19)35-21-8-4-6-18(2)14-21/h3-4,6,8-12,14-16,20H,1,5,7,13,17H2,2H3/t20-/m1/s1
InChIKeyRKSLAOLTCIURFP-HXUWFJFHSA-N
XLogP5.29
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.98
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one (CID 129032196) is 3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one is C=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4cccc(C)c4)c(Cl)c3)c3cnccc32)C1.
What is the InChIKey of 3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The InChIKey is RKSLAOLTCIURFP-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H25ClN4O3/c1-3-26(33)30-13-5-7-20(17-30)32-23-11-12-29-16-24(23)31(27(32)34)19-9-10-25(22(28)15-19)35-21-8-4-6-18(2)14-21/h3-4,6,8-12,14-16,20H,1,5,7,13,17H2,2H3/t20-/m1/s1.
What are the key properties of 3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one?
3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 488.98 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 129032196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).