7-chloro-2-[[(2S,4R)-2-ethyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

C20H26ClN3O3 — CID 154568690

IUPAC7-chloro-2-[[(2S,4R)-2-ethyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCC[C@H]1C[C@@H](O)CC2(CCN(Cc3cc(=O)n4cc(Cl)ccc4n3)CC2)O1
InChIInChI=1S/C20H26ClN3O3/c1-2-17-10-16(25)11-20(27-17)5-7-23(8-6-20)13-15-9-19(26)24-12-14(21)3-4-18(24)22-15/h3-4,9,12,16-17,25H,2,5-8,10-11,13H2,1H3/t16-,17+/m1/s1
InChIKeyGIGRQOZCKWWRRK-SJORKVTESA-N
MW391.90 g/mol
LogP2.63
Rot. Bonds3

About 7-chloro-2-[[(2S,4R)-2-ethyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

7-chloro-2-[[(2S,4R)-2-ethyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 154568690) has the molecular formula C20H26ClN3O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is 7-chloro-2-[[(2S,4R)-2-ethyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-chloro-2-[[(2S,4R)-2-ethyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID154568690
Molecular FormulaC20H26ClN3O3
Molecular Weight391.90 g/mol
Exact Mass391.17
IUPAC Name7-chloro-2-[[(2S,4R)-2-ethyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCC[C@H]1C[C@@H](O)CC2(CCN(Cc3cc(=O)n4cc(Cl)ccc4n3)CC2)O1
InChIInChI=1S/C20H26ClN3O3/c1-2-17-10-16(25)11-20(27-17)5-7-23(8-6-20)13-15-9-19(26)24-12-14(21)3-4-18(24)22-15/h3-4,9,12,16-17,25H,2,5-8,10-11,13H2,1H3/t16-,17+/m1/s1
InChIKeyGIGRQOZCKWWRRK-SJORKVTESA-N
XLogP2.63
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-chloro-2-[[(2S,4R)-2-ethyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

2-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)methyl]-8-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
CID 72892921
2-[[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 97199455
2-[[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 97199456
2-[[3-(1-Hydroxyethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 109883605
7-Chloro-2-[[3-(1-hydroxyethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 109883789
7-Chloro-2-[[(2-hydroxycyclohexyl)methyl-methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 109999189
3-{[rel-(2R,4R)-4-hydroxy-2-isopropyl-1-oxa-9-azaspiro[5.5]undec-9-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one
CID 154566229
7-chloro-2-{[rel-(3S,4S)-4-hydroxy-3-(hydroxymethyl)-1-piperidinyl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one
CID 155497760
7-chloro-2-{[rel-(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undec-9-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one
CID 163307428
2-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one
CID 163308338
2-{[rel-(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one
CID 164697096
2-{[rel-(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl]methyl}-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
CID 164698271

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[(2S,4R)-2-ethyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-chloro-2-[[(2S,4R)-2-ethyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 154568690) is 7-chloro-2-[[(2S,4R)-2-ethyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-chloro-2-[[(2S,4R)-2-ethyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-chloro-2-[[(2S,4R)-2-ethyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is CC[C@H]1C[C@@H](O)CC2(CCN(Cc3cc(=O)n4cc(Cl)ccc4n3)CC2)O1.
What is the InChIKey of 7-chloro-2-[[(2S,4R)-2-ethyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is GIGRQOZCKWWRRK-SJORKVTESA-N. The full InChI is InChI=1S/C20H26ClN3O3/c1-2-17-10-16(25)11-20(27-17)5-7-23(8-6-20)13-15-9-19(26)24-12-14(21)3-4-18(24)22-15/h3-4,9,12,16-17,25H,2,5-8,10-11,13H2,1H3/t16-,17+/m1/s1.
What are the key properties of 7-chloro-2-[[(2S,4R)-2-ethyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
7-chloro-2-[[(2S,4R)-2-ethyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 391.90 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[(2S,4R)-2-ethyl-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 154568690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).