3-[(1-hydroxycyclopropyl)methyl]-2-[(1-methylcyclopropyl)amino]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one

C23H25N5O3 — CID 155518799

IUPAC3-[(1-hydroxycyclopropyl)methyl]-2-[(1-methylcyclopropyl)amino]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one
SMILESC[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(CC5(O)CC5)c(NC5(C)CC5)nc34)[nH]c21
InChIInChI=1S/C23H25N5O3/c1-12-17-15(19(29)24-12)10-16(25-17)13-4-3-5-14-18(13)26-21(27-22(2)6-7-22)28(20(14)30)11-23(31)8-9-23/h3-5,10,12,25,31H,6-9,11H2,1-2H3,(H,24,29)(H,26,27)/t12-/m1/s1
InChIKeyAWSQCMGUEHCTJL-GFCCVEGCSA-N
MW419.49 g/mol
LogP2.69
Rot. Bonds5

About 3-[(1-hydroxycyclopropyl)methyl]-2-[(1-methylcyclopropyl)amino]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one

3-[(1-hydroxycyclopropyl)methyl]-2-[(1-methylcyclopropyl)amino]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one (PubChem CID 155518799) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 3-[(1-hydroxycyclopropyl)methyl]-2-[(1-methylcyclopropyl)amino]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(1-hydroxycyclopropyl)methyl]-2-[(1-methylcyclopropyl)amino]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one
PubChem CID155518799
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name3-[(1-hydroxycyclopropyl)methyl]-2-[(1-methylcyclopropyl)amino]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one
SMILESC[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(CC5(O)CC5)c(NC5(C)CC5)nc34)[nH]c21
InChIInChI=1S/C23H25N5O3/c1-12-17-15(19(29)24-12)10-16(25-17)13-4-3-5-14-18(13)26-21(27-22(2)6-7-22)28(20(14)30)11-23(31)8-9-23/h3-5,10,12,25,31H,6-9,11H2,1-2H3,(H,24,29)(H,26,27)/t12-/m1/s1
InChIKeyAWSQCMGUEHCTJL-GFCCVEGCSA-N
XLogP2.69
TPSA112.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[(1-hydroxycyclopropyl)methyl]-2-[(1-methylcyclopropyl)amino]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxycyclopropyl)methyl]-2-[(1-methylcyclopropyl)amino]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one?
The IUPAC name of 3-[(1-hydroxycyclopropyl)methyl]-2-[(1-methylcyclopropyl)amino]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one (CID 155518799) is 3-[(1-hydroxycyclopropyl)methyl]-2-[(1-methylcyclopropyl)amino]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one.
What is the SMILES notation for 3-[(1-hydroxycyclopropyl)methyl]-2-[(1-methylcyclopropyl)amino]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one?
The canonical SMILES for 3-[(1-hydroxycyclopropyl)methyl]-2-[(1-methylcyclopropyl)amino]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one is C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(CC5(O)CC5)c(NC5(C)CC5)nc34)[nH]c21.
What is the InChIKey of 3-[(1-hydroxycyclopropyl)methyl]-2-[(1-methylcyclopropyl)amino]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one?
The InChIKey is AWSQCMGUEHCTJL-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-12-17-15(19(29)24-12)10-16(25-17)13-4-3-5-14-18(13)26-21(27-22(2)6-7-22)28(20(14)30)11-23(31)8-9-23/h3-5,10,12,25,31H,6-9,11H2,1-2H3,(H,24,29)(H,26,27)/t12-/m1/s1.
What are the key properties of 3-[(1-hydroxycyclopropyl)methyl]-2-[(1-methylcyclopropyl)amino]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one?
3-[(1-hydroxycyclopropyl)methyl]-2-[(1-methylcyclopropyl)amino]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one has a molecular weight of 419.49 g/mol, XLogP of 2.69, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxycyclopropyl)methyl]-2-[(1-methylcyclopropyl)amino]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one is sourced from PubChem (CID 155518799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).