3-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one

C18H22N4O — CID 92669526

IUPAC3-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one
SMILESCC[C@@H]1CCCN1Cn1cnc2c([nH]c3ccc(C)cc32)c1=O
InChIInChI=1S/C18H22N4O/c1-3-13-5-4-8-21(13)11-22-10-19-16-14-9-12(2)6-7-15(14)20-17(16)18(22)23/h6-7,9-10,13,20H,3-5,8,11H2,1-2H3/t13-/m1/s1
InChIKeyBMDAFORRXMVQSB-CYBMUJFWSA-N
MW310.40 g/mol
LogP3.02
Rot. Bonds3

About 3-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one

3-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 92669526) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 3-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name3-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one
PubChem CID92669526
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name3-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one
SMILESCC[C@@H]1CCCN1Cn1cnc2c([nH]c3ccc(C)cc32)c1=O
InChIInChI=1S/C18H22N4O/c1-3-13-5-4-8-21(13)11-22-10-19-16-14-9-12(2)6-7-15(14)20-17(16)18(22)23/h6-7,9-10,13,20H,3-5,8,11H2,1-2H3/t13-/m1/s1
InChIKeyBMDAFORRXMVQSB-CYBMUJFWSA-N
XLogP3.02
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 3-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one (CID 92669526) is 3-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 3-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 3-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one is CC[C@@H]1CCCN1Cn1cnc2c([nH]c3ccc(C)cc32)c1=O.
What is the InChIKey of 3-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is BMDAFORRXMVQSB-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22N4O/c1-3-13-5-4-8-21(13)11-22-10-19-16-14-9-12(2)6-7-15(14)20-17(16)18(22)23/h6-7,9-10,13,20H,3-5,8,11H2,1-2H3/t13-/m1/s1.
What are the key properties of 3-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one?
3-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 310.40 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-8-methyl-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 92669526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).