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

C23H29N5O2 — CID 155511840

IUPAC3-tert-butyl-2-(tert-butylamino)-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(C(C)(C)C)c(NC(C)(C)C)nc34)[nH]c21
InChIInChI=1S/C23H29N5O2/c1-12-17-15(19(29)24-12)11-16(25-17)13-9-8-10-14-18(13)26-21(27-22(2,3)4)28(20(14)30)23(5,6)7/h8-12,25H,1-7H3,(H,24,29)(H,26,27)/t12-/m1/s1
InChIKeyNICUEZQIMBHMRX-GFCCVEGCSA-N
MW407.52 g/mol
LogP4.16
Rot. Bonds2

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

3-tert-butyl-2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one (PubChem CID 155511840) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 3-tert-butyl-2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-tert-butyl-2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one
PubChem CID155511840
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name3-tert-butyl-2-(tert-butylamino)-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(C(C)(C)C)c(NC(C)(C)C)nc34)[nH]c21
InChIInChI=1S/C23H29N5O2/c1-12-17-15(19(29)24-12)11-16(25-17)13-9-8-10-14-18(13)26-21(27-22(2,3)4)28(20(14)30)23(5,6)7/h8-12,25H,1-7H3,(H,24,29)(H,26,27)/t12-/m1/s1
InChIKeyNICUEZQIMBHMRX-GFCCVEGCSA-N
XLogP4.16
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-(tert-butylamino)-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-tert-butyl-2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one (CID 155511840) is 3-tert-butyl-2-(tert-butylamino)-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-tert-butyl-2-(tert-butylamino)-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-tert-butyl-2-(tert-butylamino)-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(C(C)(C)C)c(NC(C)(C)C)nc34)[nH]c21.
What is the InChIKey of 3-tert-butyl-2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one?
The InChIKey is NICUEZQIMBHMRX-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-12-17-15(19(29)24-12)11-16(25-17)13-9-8-10-14-18(13)26-21(27-22(2,3)4)28(20(14)30)23(5,6)7/h8-12,25H,1-7H3,(H,24,29)(H,26,27)/t12-/m1/s1.
What are the key properties of 3-tert-butyl-2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one?
3-tert-butyl-2-(tert-butylamino)-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 407.52 g/mol, XLogP of 4.16, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-(tert-butylamino)-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 155511840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).