3-[2-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]ethyl]-2-methyl-9-phenylmethoxypyrido[1,2-a]pyrimidin-4-one

C30H30F2N4O3 — CID 90970092

IUPAC3-[2-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]ethyl]-2-methyl-9-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
SMILESCc1nc2c(OCc3ccccc3)cccn2c(=O)c1CCN1CCC(C(N=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C30H30F2N4O3/c1-20-24(30(37)36-14-5-8-27(29(36)33-20)39-19-21-6-3-2-4-7-21)13-17-35-15-11-22(12-16-35)28(34-38)25-10-9-23(31)18-26(25)32/h2-10,14,18,22,28H,11-13,15-17,19H2,1H3
InChIKeySDKBVPKXDSSDPI-UHFFFAOYSA-N
MW532.59 g/mol
LogP5.62
Rot. Bonds9

About 3-[2-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]ethyl]-2-methyl-9-phenylmethoxypyrido[1,2-a]pyrimidin-4-one

3-[2-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]ethyl]-2-methyl-9-phenylmethoxypyrido[1,2-a]pyrimidin-4-one (PubChem CID 90970092) has the molecular formula C30H30F2N4O3 and a molecular weight of 532.59 g/mol. Its IUPAC name is 3-[2-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]ethyl]-2-methyl-9-phenylmethoxypyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]ethyl]-2-methyl-9-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
PubChem CID90970092
Molecular FormulaC30H30F2N4O3
Molecular Weight532.59 g/mol
Exact Mass532.23
IUPAC Name3-[2-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]ethyl]-2-methyl-9-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
SMILESCc1nc2c(OCc3ccccc3)cccn2c(=O)c1CCN1CCC(C(N=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C30H30F2N4O3/c1-20-24(30(37)36-14-5-8-27(29(36)33-20)39-19-21-6-3-2-4-7-21)13-17-35-15-11-22(12-16-35)28(34-38)25-10-9-23(31)18-26(25)32/h2-10,14,18,22,28H,11-13,15-17,19H2,1H3
InChIKeySDKBVPKXDSSDPI-UHFFFAOYSA-N
XLogP5.62
TPSA76.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.59
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 90821895
3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 69105694
1-[4-[3-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 123826956
N-[(3S)-1-benzylpyrrolidin-3-yl]-8-ethoxy-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 90090369
2-benzamidoacetic acid;3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one
CID 23139614
2-(2-methyl-8-phenylmethoxyimidazo[1,2-a]pyridin-3-yl)propanoic acid
CID 57261502
2,4-dioxo-1H-pyrimidine-6-carboxylic acid;3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one
CID 23139613
3-[2-(3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)ethyl]-9-(111C)methoxy-2-methylpyrido[1,2-a]pyrimidin-4-one
CID 46209441
8-[(2-fluoro-6-methylphenyl)methoxy]-2-methyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-3-carboxamide
CID 144617690
3-(3-fluorophenyl)-1-(4-methylpiperidin-1-yl)-3-(8-phenylmethoxyimidazo[1,2-a]pyridin-3-yl)propan-1-one
CID 42784065
8-[(2,6-difluorophenyl)methoxy]-2-methyl-N-[(3S)-1-methylpiperidin-3-yl]imidazo[1,2-a]pyridine-3-carboxamide;methane
CID 157110920
2-methyl-3-[2-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]ethyl]pyrido[1,2-a]pyrimidin-4-one
CID 126800488

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]ethyl]-2-methyl-9-phenylmethoxypyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[2-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]ethyl]-2-methyl-9-phenylmethoxypyrido[1,2-a]pyrimidin-4-one (CID 90970092) is 3-[2-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]ethyl]-2-methyl-9-phenylmethoxypyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]ethyl]-2-methyl-9-phenylmethoxypyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[2-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]ethyl]-2-methyl-9-phenylmethoxypyrido[1,2-a]pyrimidin-4-one is Cc1nc2c(OCc3ccccc3)cccn2c(=O)c1CCN1CCC(C(N=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of 3-[2-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]ethyl]-2-methyl-9-phenylmethoxypyrido[1,2-a]pyrimidin-4-one?
The InChIKey is SDKBVPKXDSSDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N4O3/c1-20-24(30(37)36-14-5-8-27(29(36)33-20)39-19-21-6-3-2-4-7-21)13-17-35-15-11-22(12-16-35)28(34-38)25-10-9-23(31)18-26(25)32/h2-10,14,18,22,28H,11-13,15-17,19H2,1H3.
What are the key properties of 3-[2-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]ethyl]-2-methyl-9-phenylmethoxypyrido[1,2-a]pyrimidin-4-one?
3-[2-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]ethyl]-2-methyl-9-phenylmethoxypyrido[1,2-a]pyrimidin-4-one has a molecular weight of 532.59 g/mol, XLogP of 5.62, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(2,4-difluorophenyl)-nitrosomethyl]piperidin-1-yl]ethyl]-2-methyl-9-phenylmethoxypyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 90970092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).