(Z)-4-methoxy-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylbut-2-en-1-one

C24H28N4O2 — CID 10716220

IUPAC(Z)-4-methoxy-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylbut-2-en-1-one
SMILESCOC/C(=C\C(=O)N1CCC(Cn2c(C)nc3cnccc32)CC1)c1ccccc1
InChIInChI=1S/C24H28N4O2/c1-18-26-22-15-25-11-8-23(22)28(18)16-19-9-12-27(13-10-19)24(29)14-21(17-30-2)20-6-4-3-5-7-20/h3-8,11,14-15,19H,9-10,12-13,16-17H2,1-2H3/b21-14+
InChIKeyJNGHAFCRPYOSHO-KGENOOAVSA-N
MW404.51 g/mol
LogP3.71
Rot. Bonds6

About (Z)-4-methoxy-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylbut-2-en-1-one

(Z)-4-methoxy-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylbut-2-en-1-one (PubChem CID 10716220) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is (Z)-4-methoxy-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylbut-2-en-1-one.

Molecular Properties

Compound Name(Z)-4-methoxy-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylbut-2-en-1-one
PubChem CID10716220
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name(Z)-4-methoxy-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylbut-2-en-1-one
SMILESCOC/C(=C\C(=O)N1CCC(Cn2c(C)nc3cnccc32)CC1)c1ccccc1
InChIInChI=1S/C24H28N4O2/c1-18-26-22-15-25-11-8-23(22)28(18)16-19-9-12-27(13-10-19)24(29)14-21(17-30-2)20-6-4-3-5-7-20/h3-8,11,14-15,19H,9-10,12-13,16-17H2,1-2H3/b21-14+
InChIKeyJNGHAFCRPYOSHO-KGENOOAVSA-N
XLogP3.71
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (Z)-4-methoxy-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylbut-2-en-1-one?
The IUPAC name of (Z)-4-methoxy-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylbut-2-en-1-one (CID 10716220) is (Z)-4-methoxy-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylbut-2-en-1-one.
What is the SMILES notation for (Z)-4-methoxy-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylbut-2-en-1-one?
The canonical SMILES for (Z)-4-methoxy-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylbut-2-en-1-one is COC/C(=C\C(=O)N1CCC(Cn2c(C)nc3cnccc32)CC1)c1ccccc1.
What is the InChIKey of (Z)-4-methoxy-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylbut-2-en-1-one?
The InChIKey is JNGHAFCRPYOSHO-KGENOOAVSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-18-26-22-15-25-11-8-23(22)28(18)16-19-9-12-27(13-10-19)24(29)14-21(17-30-2)20-6-4-3-5-7-20/h3-8,11,14-15,19H,9-10,12-13,16-17H2,1-2H3/b21-14+.
What are the key properties of (Z)-4-methoxy-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylbut-2-en-1-one?
(Z)-4-methoxy-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylbut-2-en-1-one has a molecular weight of 404.51 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-methoxy-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylbut-2-en-1-one is sourced from PubChem (CID 10716220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).