3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

C33H42F2N6O2 — CID 176681693

IUPAC3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2ncc(CN3CCN(C(=O)N4CC[C@@H](NC(C)C)C[C@H]4c4cc(F)ccc4F)CC34CCCC4)c(=O)n2c1
InChIInChI=1S/C33H42F2N6O2/c1-22(2)37-26-10-13-40(29(17-26)27-16-25(34)7-8-28(27)35)32(43)38-14-15-39(33(21-38)11-4-5-12-33)20-24-18-36-30-9-6-23(3)19-41(30)31(24)42/h6-9,16,18-19,22,26,29,37H,4-5,10-15,17,20-21H2,1-3H3/t26-,29+/m1/s1
InChIKeyKFEZRBQCPMZSMN-UHSQPCAPSA-N
MW592.74 g/mol
LogP5.04
Rot. Bonds5

About 3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 176681693) has the molecular formula C33H42F2N6O2 and a molecular weight of 592.74 g/mol. Its IUPAC name is 3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID176681693
Molecular FormulaC33H42F2N6O2
Molecular Weight592.74 g/mol
Exact Mass592.33
IUPAC Name3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2ncc(CN3CCN(C(=O)N4CC[C@@H](NC(C)C)C[C@H]4c4cc(F)ccc4F)CC34CCCC4)c(=O)n2c1
InChIInChI=1S/C33H42F2N6O2/c1-22(2)37-26-10-13-40(29(17-26)27-16-25(34)7-8-28(27)35)32(43)38-14-15-39(33(21-38)11-4-5-12-33)20-24-18-36-30-9-6-23(3)19-41(30)31(24)42/h6-9,16,18-19,22,26,29,37H,4-5,10-15,17,20-21H2,1-3H3/t26-,29+/m1/s1
InChIKeyKFEZRBQCPMZSMN-UHSQPCAPSA-N
XLogP5.04
TPSA73.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 176681971
6-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 176681602
5-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-1-methyl-2-thiophen-3-ylpyridin-4-one
CID 176681675
5-[[4-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-1,4-diazaspiro[5.5]undecan-1-yl]methyl]-2-phenyl-1H-pyridin-4-one
CID 176681699
3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-phenyl-1H-pyridazin-4-one
CID 176681553
5-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-2-(4-fluorophenyl)-1H-pyridin-4-one
CID 176681665
5-[[9-[(2S)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-2-methylsulfanyl-6-oxo-1H-pyridine-3-carbonitrile
CID 176681908
5-[[8-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-5,8-diazaspiro[3.5]nonan-5-yl]methyl]-2-phenyl-1H-pyridin-4-one
CID 176681954
3-[[9-[2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-methyl-2-propyl-1H-pyridin-4-one
CID 176681642
3-[[9-[(2S,4R)-4-amino-2-(2,5-difluorophenyl)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-phenyl-1H-pyridin-2-one
CID 176681981
3-[[7-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-10-methoxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one
CID 165142037
N-[(2S,4R)-1-(7-azaspiro[4.5]decane-7-carbonyl)-2-(2,5-difluorophenyl)piperidin-4-yl]acetamide
CID 167460281

Frequently Asked Questions

What is the IUPAC name of 3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (CID 176681693) is 3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is Cc1ccc2ncc(CN3CCN(C(=O)N4CC[C@@H](NC(C)C)C[C@H]4c4cc(F)ccc4F)CC34CCCC4)c(=O)n2c1.
What is the InChIKey of 3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is KFEZRBQCPMZSMN-UHSQPCAPSA-N. The full InChI is InChI=1S/C33H42F2N6O2/c1-22(2)37-26-10-13-40(29(17-26)27-16-25(34)7-8-28(27)35)32(43)38-14-15-39(33(21-38)11-4-5-12-33)20-24-18-36-30-9-6-23(3)19-41(30)31(24)42/h6-9,16,18-19,22,26,29,37H,4-5,10-15,17,20-21H2,1-3H3/t26-,29+/m1/s1.
What are the key properties of 3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 592.74 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 176681693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).