2-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one

C19H25N3O4 — CID 118785076

IUPAC2-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one
SMILESCO[C@@H]1CC[C@@]2(OC)CCN(Cc3cc(=O)n4cccc(O)c4n3)[C@H]2C1
InChIInChI=1S/C19H25N3O4/c1-25-14-5-6-19(26-2)7-9-21(16(19)11-14)12-13-10-17(24)22-8-3-4-15(23)18(22)20-13/h3-4,8,10,14,16,23H,5-7,9,11-12H2,1-2H3/t14-,16+,19-/m1/s1
InChIKeyXQVPGYRUHLHZEO-SIXWZSSISA-N
MW359.43 g/mol
LogP1.56
Rot. Bonds4

About 2-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one

2-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one (PubChem CID 118785076) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one
PubChem CID118785076
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name2-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one
SMILESCO[C@@H]1CC[C@@]2(OC)CCN(Cc3cc(=O)n4cccc(O)c4n3)[C@H]2C1
InChIInChI=1S/C19H25N3O4/c1-25-14-5-6-19(26-2)7-9-21(16(19)11-14)12-13-10-17(24)22-8-3-4-15(23)18(22)20-13/h3-4,8,10,14,16,23H,5-7,9,11-12H2,1-2H3/t14-,16+,19-/m1/s1
InChIKeyXQVPGYRUHLHZEO-SIXWZSSISA-N
XLogP1.56
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

2-[[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 118787487
2-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 118778448
2-[[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 118770913
9-hydroxy-2-[(4-methylpiperidin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 121385010
(3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-pyrazol-1-ylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119061631
5-[[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-3-methyl-1,2-oxazole
CID 118773332
5-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]isoquinoline
CID 119069872
1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone
CID 118775120
(3aR,6R,7aS)-3a,6-dimethoxy-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119065770
(3aR,6S,7aS)-3a,6-dimethoxy-1-[(4-methoxy-2-methylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119059593
2-ethyl-9-hydroxypyrido[1,2-a]pyrimidin-4-one
CID 59532553
(3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-methylthiophen-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 118776007

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one (CID 118785076) is 2-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one is CO[C@@H]1CC[C@@]2(OC)CCN(Cc3cc(=O)n4cccc(O)c4n3)[C@H]2C1.
What is the InChIKey of 2-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one?
The InChIKey is XQVPGYRUHLHZEO-SIXWZSSISA-N. The full InChI is InChI=1S/C19H25N3O4/c1-25-14-5-6-19(26-2)7-9-21(16(19)11-14)12-13-10-17(24)22-8-3-4-15(23)18(22)20-13/h3-4,8,10,14,16,23H,5-7,9,11-12H2,1-2H3/t14-,16+,19-/m1/s1.
What are the key properties of 2-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one?
2-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one has a molecular weight of 359.43 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 118785076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).