7,8-dimethoxy-3-[[(2S)-oxolan-2-yl]methyl]-5H-pyrimido[5,4-b]indol-4-one

C17H19N3O4 — CID 906916

IUPAC7,8-dimethoxy-3-[[(2S)-oxolan-2-yl]methyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1cc2[nH]c3c(=O)n(C[C@@H]4CCCO4)cnc3c2cc1OC
InChIInChI=1S/C17H19N3O4/c1-22-13-6-11-12(7-14(13)23-2)19-16-15(11)18-9-20(17(16)21)8-10-4-3-5-24-10/h6-7,9-10,19H,3-5,8H2,1-2H3/t10-/m0/s1
InChIKeyPIIHQTSURJJFRZ-JTQLQIEISA-N
MW329.36 g/mol
LogP2.07
Rot. Bonds4

About 7,8-dimethoxy-3-[[(2S)-oxolan-2-yl]methyl]-5H-pyrimido[5,4-b]indol-4-one

7,8-dimethoxy-3-[[(2S)-oxolan-2-yl]methyl]-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 906916) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 7,8-dimethoxy-3-[[(2S)-oxolan-2-yl]methyl]-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name7,8-dimethoxy-3-[[(2S)-oxolan-2-yl]methyl]-5H-pyrimido[5,4-b]indol-4-one
PubChem CID906916
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name7,8-dimethoxy-3-[[(2S)-oxolan-2-yl]methyl]-5H-pyrimido[5,4-b]indol-4-one
SMILESCOc1cc2[nH]c3c(=O)n(C[C@@H]4CCCO4)cnc3c2cc1OC
InChIInChI=1S/C17H19N3O4/c1-22-13-6-11-12(7-14(13)23-2)19-16-15(11)18-9-20(17(16)21)8-10-4-3-5-24-10/h6-7,9-10,19H,3-5,8H2,1-2H3/t10-/m0/s1
InChIKeyPIIHQTSURJJFRZ-JTQLQIEISA-N
XLogP2.07
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-imidazol-1-ylpropyl)-7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-one
CID 4252942
6,7-diethoxy-3-(oxolan-2-ylmethyl)-1H-quinazoline-2,4-dione
CID 4298608
6-methyl-3-(oxolan-2-ylmethyl)pyrimidin-4-one
CID 126857529
2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41041007
N-(2,4-dimethoxyphenyl)-9-(oxolan-2-ylmethyl)purin-6-amine
CID 155799333
N-[(2-chlorophenyl)methyl]-3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028242
3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 93058191
16,17-dimethoxy-21-(oxolan-2-ylmethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
CID 46897573
3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 3756947
6,7,8-trimethoxy-3-(oxan-4-ylmethyl)quinazolin-4-one
CID 171389522
6,7-dimethoxy-4-(oxolan-2-ylmethylamino)-1H-quinazoline-2-thione
CID 3243470
N-(5-chloro-2-methoxyphenyl)-5-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 96564822

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-3-[[(2S)-oxolan-2-yl]methyl]-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 7,8-dimethoxy-3-[[(2S)-oxolan-2-yl]methyl]-5H-pyrimido[5,4-b]indol-4-one (CID 906916) is 7,8-dimethoxy-3-[[(2S)-oxolan-2-yl]methyl]-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 7,8-dimethoxy-3-[[(2S)-oxolan-2-yl]methyl]-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 7,8-dimethoxy-3-[[(2S)-oxolan-2-yl]methyl]-5H-pyrimido[5,4-b]indol-4-one is COc1cc2[nH]c3c(=O)n(C[C@@H]4CCCO4)cnc3c2cc1OC.
What is the InChIKey of 7,8-dimethoxy-3-[[(2S)-oxolan-2-yl]methyl]-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is PIIHQTSURJJFRZ-JTQLQIEISA-N. The full InChI is InChI=1S/C17H19N3O4/c1-22-13-6-11-12(7-14(13)23-2)19-16-15(11)18-9-20(17(16)21)8-10-4-3-5-24-10/h6-7,9-10,19H,3-5,8H2,1-2H3/t10-/m0/s1.
What are the key properties of 7,8-dimethoxy-3-[[(2S)-oxolan-2-yl]methyl]-5H-pyrimido[5,4-b]indol-4-one?
7,8-dimethoxy-3-[[(2S)-oxolan-2-yl]methyl]-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 329.36 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-3-[[(2S)-oxolan-2-yl]methyl]-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 906916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).