(6S)-6-methoxy-6-(methoxymethyl)-5,7,8,9-tetrahydro-3H-pyrimido[4,5-b]indol-4-one

C13H17N3O3 — CID 136644890

IUPAC(6S)-6-methoxy-6-(methoxymethyl)-5,7,8,9-tetrahydro-3H-pyrimido[4,5-b]indol-4-one
SMILESCOC[C@]1(OC)CCc2[nH]c3nc[nH]c(=O)c3c2C1
InChIInChI=1S/C13H17N3O3/c1-18-6-13(19-2)4-3-9-8(5-13)10-11(16-9)14-7-15-12(10)17/h7H,3-6H2,1-2H3,(H2,14,15,16,17)/t13-/m0/s1
InChIKeyOXPMYCWIYMFAFP-ZDUSSCGKSA-N
MW263.30 g/mol
LogP0.77
Rot. Bonds3

About (6S)-6-methoxy-6-(methoxymethyl)-5,7,8,9-tetrahydro-3H-pyrimido[4,5-b]indol-4-one

(6S)-6-methoxy-6-(methoxymethyl)-5,7,8,9-tetrahydro-3H-pyrimido[4,5-b]indol-4-one (PubChem CID 136644890) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is (6S)-6-methoxy-6-(methoxymethyl)-5,7,8,9-tetrahydro-3H-pyrimido[4,5-b]indol-4-one.

Molecular Properties

Compound Name(6S)-6-methoxy-6-(methoxymethyl)-5,7,8,9-tetrahydro-3H-pyrimido[4,5-b]indol-4-one
PubChem CID136644890
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name(6S)-6-methoxy-6-(methoxymethyl)-5,7,8,9-tetrahydro-3H-pyrimido[4,5-b]indol-4-one
SMILESCOC[C@]1(OC)CCc2[nH]c3nc[nH]c(=O)c3c2C1
InChIInChI=1S/C13H17N3O3/c1-18-6-13(19-2)4-3-9-8(5-13)10-11(16-9)14-7-15-12(10)17/h7H,3-6H2,1-2H3,(H2,14,15,16,17)/t13-/m0/s1
InChIKeyOXPMYCWIYMFAFP-ZDUSSCGKSA-N
XLogP0.77
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6S)-6-methoxy-6-(methoxymethyl)-5,7,8,9-tetrahydro-3H-pyrimido[4,5-b]indol-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 (6S)-6-methoxy-6-(methoxymethyl)-5,7,8,9-tetrahydro-3H-pyrimido[4,5-b]indol-4-one?
The IUPAC name of (6S)-6-methoxy-6-(methoxymethyl)-5,7,8,9-tetrahydro-3H-pyrimido[4,5-b]indol-4-one (CID 136644890) is (6S)-6-methoxy-6-(methoxymethyl)-5,7,8,9-tetrahydro-3H-pyrimido[4,5-b]indol-4-one.
What is the SMILES notation for (6S)-6-methoxy-6-(methoxymethyl)-5,7,8,9-tetrahydro-3H-pyrimido[4,5-b]indol-4-one?
The canonical SMILES for (6S)-6-methoxy-6-(methoxymethyl)-5,7,8,9-tetrahydro-3H-pyrimido[4,5-b]indol-4-one is COC[C@]1(OC)CCc2[nH]c3nc[nH]c(=O)c3c2C1.
What is the InChIKey of (6S)-6-methoxy-6-(methoxymethyl)-5,7,8,9-tetrahydro-3H-pyrimido[4,5-b]indol-4-one?
The InChIKey is OXPMYCWIYMFAFP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-18-6-13(19-2)4-3-9-8(5-13)10-11(16-9)14-7-15-12(10)17/h7H,3-6H2,1-2H3,(H2,14,15,16,17)/t13-/m0/s1.
What are the key properties of (6S)-6-methoxy-6-(methoxymethyl)-5,7,8,9-tetrahydro-3H-pyrimido[4,5-b]indol-4-one?
(6S)-6-methoxy-6-(methoxymethyl)-5,7,8,9-tetrahydro-3H-pyrimido[4,5-b]indol-4-one has a molecular weight of 263.30 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methoxy-6-(methoxymethyl)-5,7,8,9-tetrahydro-3H-pyrimido[4,5-b]indol-4-one is sourced from PubChem (CID 136644890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).