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

C23H27N5O2 — CID 155515543

IUPAC2-(tert-butylamino)-3-(cyclopropylmethyl)-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(CC5CC5)c(NC(C)(C)C)nc34)[nH]c21
InChIInChI=1S/C23H27N5O2/c1-12-18-16(20(29)24-12)10-17(25-18)14-6-5-7-15-19(14)26-22(27-23(2,3)4)28(21(15)30)11-13-8-9-13/h5-7,10,12-13,25H,8-9,11H2,1-4H3,(H,24,29)(H,26,27)/t12-/m1/s1
InChIKeyRLVXEHCCQLTFMJ-GFCCVEGCSA-N
MW405.50 g/mol
LogP3.82
Rot. Bonds4

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

2-(tert-butylamino)-3-(cyclopropylmethyl)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one (PubChem CID 155515543) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-(tert-butylamino)-3-(cyclopropylmethyl)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name2-(tert-butylamino)-3-(cyclopropylmethyl)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one
PubChem CID155515543
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name2-(tert-butylamino)-3-(cyclopropylmethyl)-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(CC5CC5)c(NC(C)(C)C)nc34)[nH]c21
InChIInChI=1S/C23H27N5O2/c1-12-18-16(20(29)24-12)10-17(25-18)14-6-5-7-15-19(14)26-22(27-23(2,3)4)28(21(15)30)11-13-8-9-13/h5-7,10,12-13,25H,8-9,11H2,1-4H3,(H,24,29)(H,26,27)/t12-/m1/s1
InChIKeyRLVXEHCCQLTFMJ-GFCCVEGCSA-N
XLogP3.82
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(tert-butylamino)-3-(cyclopropylmethyl)-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 2-(tert-butylamino)-3-(cyclopropylmethyl)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one?
The IUPAC name of 2-(tert-butylamino)-3-(cyclopropylmethyl)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one (CID 155515543) is 2-(tert-butylamino)-3-(cyclopropylmethyl)-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 2-(tert-butylamino)-3-(cyclopropylmethyl)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one?
The canonical SMILES for 2-(tert-butylamino)-3-(cyclopropylmethyl)-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(CC5CC5)c(NC(C)(C)C)nc34)[nH]c21.
What is the InChIKey of 2-(tert-butylamino)-3-(cyclopropylmethyl)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one?
The InChIKey is RLVXEHCCQLTFMJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-12-18-16(20(29)24-12)10-17(25-18)14-6-5-7-15-19(14)26-22(27-23(2,3)4)28(21(15)30)11-13-8-9-13/h5-7,10,12-13,25H,8-9,11H2,1-4H3,(H,24,29)(H,26,27)/t12-/m1/s1.
What are the key properties of 2-(tert-butylamino)-3-(cyclopropylmethyl)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one?
2-(tert-butylamino)-3-(cyclopropylmethyl)-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 405.50 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-3-(cyclopropylmethyl)-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 155515543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).