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

C20H27N3O3 — CID 118770913

IUPAC2-[[(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
SMILESCO[C@H]1CC[C@@]2(OC)CCN(Cc3cc(=O)n4c(C)cccc4n3)[C@H]2C1
InChIInChI=1S/C20H27N3O3/c1-14-5-4-6-18-21-15(11-19(24)23(14)18)13-22-10-9-20(26-3)8-7-16(25-2)12-17(20)22/h4-6,11,16-17H,7-10,12-13H2,1-3H3/t16-,17-,20+/m0/s1
InChIKeyKJEVMVKYBCUPSI-ABSDTBQOSA-N
MW357.45 g/mol
LogP2.16
Rot. Bonds4

About 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

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 (PubChem CID 118770913) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 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]-6-methylpyrido[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]-6-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID118770913
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name2-[[(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
SMILESCO[C@H]1CC[C@@]2(OC)CCN(Cc3cc(=O)n4c(C)cccc4n3)[C@H]2C1
InChIInChI=1S/C20H27N3O3/c1-14-5-4-6-18-21-15(11-19(24)23(14)18)13-22-10-9-20(26-3)8-7-16(25-2)12-17(20)22/h4-6,11,16-17H,7-10,12-13H2,1-3H3/t16-,17-,20+/m0/s1
InChIKeyKJEVMVKYBCUPSI-ABSDTBQOSA-N
XLogP2.16
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.16
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]-6-methylpyrido[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]-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]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]-9-hydroxypyrido[1,2-a]pyrimidin-4-one
CID 118785076
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
(3aR,6R,7aS)-3a,6-dimethoxy-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119065770
6-methyl-2-(piperidin-1-ylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 47008628
(3aR,6S,7aS)-3a,6-dimethoxy-1-[(4-methoxy-2-methylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119059593
(3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-pyrazol-1-ylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119061631
(3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-methylthiophen-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 118776007
(3aR,6S,7aS)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 118764692
(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

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]-6-methylpyrido[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]-6-methylpyrido[1,2-a]pyrimidin-4-one (CID 118770913) is 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.
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]-6-methylpyrido[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]-6-methylpyrido[1,2-a]pyrimidin-4-one is CO[C@H]1CC[C@@]2(OC)CCN(Cc3cc(=O)n4c(C)cccc4n3)[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]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is KJEVMVKYBCUPSI-ABSDTBQOSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-14-5-4-6-18-21-15(11-19(24)23(14)18)13-22-10-9-20(26-3)8-7-16(25-2)12-17(20)22/h4-6,11,16-17H,7-10,12-13H2,1-3H3/t16-,17-,20+/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]-6-methylpyrido[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]-6-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 357.45 g/mol, XLogP of 2.16, 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]-6-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 118770913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).