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

C19H25N3O3 — CID 118787487

IUPAC2-[[(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
SMILESCO[C@H]1CC[C@@]2(OC)CCN(Cc3cc(=O)n4ccccc4n3)[C@H]2C1
InChIInChI=1S/C19H25N3O3/c1-24-15-6-7-19(25-2)8-10-21(16(19)12-15)13-14-11-18(23)22-9-4-3-5-17(22)20-14/h3-5,9,11,15-16H,6-8,10,12-13H2,1-2H3/t15-,16-,19+/m0/s1
InChIKeyWKAKZIDKSHDSGV-TXPKVOOTSA-N
MW343.43 g/mol
LogP1.85
Rot. Bonds4

About 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

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 (PubChem CID 118787487) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID118787487
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name2-[[(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
SMILESCO[C@H]1CC[C@@]2(OC)CCN(Cc3cc(=O)n4ccccc4n3)[C@H]2C1
InChIInChI=1S/C19H25N3O3/c1-24-15-6-7-19(25-2)8-10-21(16(19)12-15)13-14-11-18(23)22-9-4-3-5-17(22)20-14/h3-5,9,11,15-16H,6-8,10,12-13H2,1-2H3/t15-,16-,19+/m0/s1
InChIKeyWKAKZIDKSHDSGV-TXPKVOOTSA-N
XLogP1.85
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
2-[(2-methylpiperidin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 18087389
(3aR,6R,7aS)-3a,6-dimethoxy-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119065770
(3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-pyrazol-1-ylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119061631
2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 62046354
2-[(4-hydroxypiperidin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 42883595
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
(3aR,6R,7aS)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119073324
(3aR,6S,7aS)-3a,6-dimethoxy-1-[(4-methoxy-2-methylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119059593
4-hydroxy-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 114351775

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@H]1CC[C@@]2(OC)CCN(Cc3cc(=O)n4ccccc4n3)[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is WKAKZIDKSHDSGV-TXPKVOOTSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-24-15-6-7-19(25-2)8-10-21(16(19)12-15)13-14-11-18(23)22-9-4-3-5-17(22)20-14/h3-5,9,11,15-16H,6-8,10,12-13H2,1-2H3/t15-,16-,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 343.43 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118787487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).