7-chloro-2-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

C19H24ClN3O4 — CID 163307428

IUPAC7-chloro-2-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESC[C@@]1(O)CCOC2(CCN(Cc3cc(=O)n4cc(Cl)ccc4n3)CC2)[C@H]1O
InChIInChI=1S/C19H24ClN3O4/c1-18(26)6-9-27-19(17(18)25)4-7-22(8-5-19)12-14-10-16(24)23-11-13(20)2-3-15(23)21-14/h2-3,10-11,17,25-26H,4-9,12H2,1H3/t17-,18+/m0/s1
InChIKeyPDKMIMYJIBHDDX-ZWKOTPCHSA-N
MW393.87 g/mol
LogP1.21
Rot. Bonds2

About 7-chloro-2-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

7-chloro-2-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 163307428) has the molecular formula C19H24ClN3O4 and a molecular weight of 393.87 g/mol. Its IUPAC name is 7-chloro-2-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-chloro-2-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID163307428
Molecular FormulaC19H24ClN3O4
Molecular Weight393.87 g/mol
Exact Mass393.15
IUPAC Name7-chloro-2-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESC[C@@]1(O)CCOC2(CCN(Cc3cc(=O)n4cc(Cl)ccc4n3)CC2)[C@H]1O
InChIInChI=1S/C19H24ClN3O4/c1-18(26)6-9-27-19(17(18)25)4-7-22(8-5-19)12-14-10-16(24)23-11-13(20)2-3-15(23)21-14/h2-3,10-11,17,25-26H,4-9,12H2,1H3/t17-,18+/m0/s1
InChIKeyPDKMIMYJIBHDDX-ZWKOTPCHSA-N
XLogP1.21
TPSA87.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-chloro-2-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-chloro-2-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 163307428) is 7-chloro-2-[[(4R,5S)-4,5-dihydroxy-4-methyl-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-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-chloro-2-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is C[C@@]1(O)CCOC2(CCN(Cc3cc(=O)n4cc(Cl)ccc4n3)CC2)[C@H]1O.
What is the InChIKey of 7-chloro-2-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is PDKMIMYJIBHDDX-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H24ClN3O4/c1-18(26)6-9-27-19(17(18)25)4-7-22(8-5-19)12-14-10-16(24)23-11-13(20)2-3-15(23)21-14/h2-3,10-11,17,25-26H,4-9,12H2,1H3/t17-,18+/m0/s1.
What are the key properties of 7-chloro-2-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
7-chloro-2-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 393.87 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 163307428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).