2-phenylmethoxy-3-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)benzoyl]pyrido[1,2-a]pyrimidin-4-one;dihydrochloride

C33H36Cl2N4O4 — CID 67650693

IUPAC2-phenylmethoxy-3-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)benzoyl]pyrido[1,2-a]pyrimidin-4-one;dihydrochloride
SMILESCl.Cl.O=C(c1ccc(C(=O)N2CCC(N3CCCCC3)CC2)cc1)c1c(OCc2ccccc2)nc2ccccn2c1=O
InChIInChI=1S/C33H34N4O4.2ClH/c38-30(29-31(41-23-24-9-3-1-4-10-24)34-28-11-5-8-20-37(28)33(29)40)25-12-14-26(15-13-25)32(39)36-21-16-27(17-22-36)35-18-6-2-7-19-35;;/h1,3-5,8-15,20,27H,2,6-7,16-19,21-23H2;2*1H
InChIKeyQTARZDKFULIYBO-UHFFFAOYSA-N
MW623.58 g/mol
LogP5.44
Rot. Bonds7

About 2-phenylmethoxy-3-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)benzoyl]pyrido[1,2-a]pyrimidin-4-one;dihydrochloride

2-phenylmethoxy-3-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)benzoyl]pyrido[1,2-a]pyrimidin-4-one;dihydrochloride (PubChem CID 67650693) has the molecular formula C33H36Cl2N4O4 and a molecular weight of 623.58 g/mol. Its IUPAC name is 2-phenylmethoxy-3-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)benzoyl]pyrido[1,2-a]pyrimidin-4-one;dihydrochloride.

Molecular Properties

Compound Name2-phenylmethoxy-3-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)benzoyl]pyrido[1,2-a]pyrimidin-4-one;dihydrochloride
PubChem CID67650693
Molecular FormulaC33H36Cl2N4O4
Molecular Weight623.58 g/mol
Exact Mass622.21
IUPAC Name2-phenylmethoxy-3-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)benzoyl]pyrido[1,2-a]pyrimidin-4-one;dihydrochloride
SMILESCl.Cl.O=C(c1ccc(C(=O)N2CCC(N3CCCCC3)CC2)cc1)c1c(OCc2ccccc2)nc2ccccn2c1=O
InChIInChI=1S/C33H34N4O4.2ClH/c38-30(29-31(41-23-24-9-3-1-4-10-24)34-28-11-5-8-20-37(28)33(29)40)25-12-14-26(15-13-25)32(39)36-21-16-27(17-22-36)35-18-6-2-7-19-35;;/h1,3-5,8-15,20,27H,2,6-7,16-19,21-23H2;2*1H
InChIKeyQTARZDKFULIYBO-UHFFFAOYSA-N
XLogP5.44
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.58
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 70679311
(4-benzylphenyl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 25031425
azepan-1-yl-(4-phenylmethoxyphenyl)methanone
CID 4958376
2-[[4-(4-chlorobenzoyl)phenyl]methoxy]-3-methylpyrido[1,2-a]pyrimidin-4-one
CID 18918811
(2R)-1-[1-(4-phenylmethoxybenzoyl)piperidin-4-yl]pyrrolidine-2-carboxamide
CID 52500753
(4-aminophenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 119842939
2-benzyl-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)isoindole-1,3-dione
CID 56543109
azepan-1-yl-[4-(phenoxymethyl)phenyl]methanone
CID 55334830
2-benzyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 86891951
benzyl (4R)-4-pyrrolidin-1-ylazepane-1-carboxylate
CID 71192780
1-[4-(azepan-1-yl)piperidin-1-yl]-2-phenylethanone
CID 1121449
[1-[4-(phenoxymethyl)benzoyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 134041883

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxy-3-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)benzoyl]pyrido[1,2-a]pyrimidin-4-one;dihydrochloride?
The IUPAC name of 2-phenylmethoxy-3-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)benzoyl]pyrido[1,2-a]pyrimidin-4-one;dihydrochloride (CID 67650693) is 2-phenylmethoxy-3-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)benzoyl]pyrido[1,2-a]pyrimidin-4-one;dihydrochloride.
What is the SMILES notation for 2-phenylmethoxy-3-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)benzoyl]pyrido[1,2-a]pyrimidin-4-one;dihydrochloride?
The canonical SMILES for 2-phenylmethoxy-3-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)benzoyl]pyrido[1,2-a]pyrimidin-4-one;dihydrochloride is Cl.Cl.O=C(c1ccc(C(=O)N2CCC(N3CCCCC3)CC2)cc1)c1c(OCc2ccccc2)nc2ccccn2c1=O.
What is the InChIKey of 2-phenylmethoxy-3-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)benzoyl]pyrido[1,2-a]pyrimidin-4-one;dihydrochloride?
The InChIKey is QTARZDKFULIYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O4.2ClH/c38-30(29-31(41-23-24-9-3-1-4-10-24)34-28-11-5-8-20-37(28)33(29)40)25-12-14-26(15-13-25)32(39)36-21-16-27(17-22-36)35-18-6-2-7-19-35;;/h1,3-5,8-15,20,27H,2,6-7,16-19,21-23H2;2*1H.
What are the key properties of 2-phenylmethoxy-3-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)benzoyl]pyrido[1,2-a]pyrimidin-4-one;dihydrochloride?
2-phenylmethoxy-3-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)benzoyl]pyrido[1,2-a]pyrimidin-4-one;dihydrochloride has a molecular weight of 623.58 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxy-3-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)benzoyl]pyrido[1,2-a]pyrimidin-4-one;dihydrochloride is sourced from PubChem (CID 67650693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).