6-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1,2,3,4a,5,6,7,7a-octahydropyrrolo[2,3-d]pyrimidin-4-one

C19H26N6O — CID 129012611

IUPAC6-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1,2,3,4a,5,6,7,7a-octahydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1nc2cccc(C3CC4C(=O)NCNC4N3)c2nc1NC(C)(C)C
InChIInChI=1S/C19H26N6O/c1-10-16(25-19(2,3)4)24-15-11(6-5-7-13(15)22-10)14-8-12-17(23-14)20-9-21-18(12)26/h5-7,12,14,17,20,23H,8-9H2,1-4H3,(H,21,26)(H,24,25)
InChIKeyQDMDZOFOVZSFPH-UHFFFAOYSA-N
MW354.46 g/mol
LogP1.80
Rot. Bonds2

About 6-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1,2,3,4a,5,6,7,7a-octahydropyrrolo[2,3-d]pyrimidin-4-one

6-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1,2,3,4a,5,6,7,7a-octahydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 129012611) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is 6-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1,2,3,4a,5,6,7,7a-octahydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1,2,3,4a,5,6,7,7a-octahydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID129012611
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name6-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1,2,3,4a,5,6,7,7a-octahydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1nc2cccc(C3CC4C(=O)NCNC4N3)c2nc1NC(C)(C)C
InChIInChI=1S/C19H26N6O/c1-10-16(25-19(2,3)4)24-15-11(6-5-7-13(15)22-10)14-8-12-17(23-14)20-9-21-18(12)26/h5-7,12,14,17,20,23H,8-9H2,1-4H3,(H,21,26)(H,24,25)
InChIKeyQDMDZOFOVZSFPH-UHFFFAOYSA-N
XLogP1.80
TPSA90.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 6-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1,2,3,4a,5,6,7,7a-octahydropyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

Macrocyclic Quinoxaline-Pyrrolodihydropiperidinone
CID 73056835
N-(2-(3-isobutyramidopyrrolidin-1-yl)quinolin-6-yl)-3-(4-(trifluoromethyl)phenyl)propanamide
CID 22018964
(6R)-2-(3-(tert-butylamino)-2-methyl-5-quinoxalinyl)-6-methyl-5,6-dihydropyrrolo[3,4-b]pyrrol-4(1H)-one
CID 71730241
2-(3-(tert-butylamino)-2-methylquinoxalin-5-yl)-5,6-dihydropyrrolo[3,4-b]pyrrol-4(1H)-one
CID 71730367
2-(3-(tert-butylamino)-2-methylquinoxalin-5-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4(5H)-one
CID 71731146
2-(3-(tert-butylamino)-6-fluoro-2-methylquinoxalin-5-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4(5H)-one
CID 71731515
(9S,13S)-13,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one
CID 73056836
(9S,11Z)-12,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one
CID 73057145
2-[3-(Tert-butylamino)-6-fluoro-2-methylquinoxalin-5-yl]-1,5-dihydropyrrolo[3,2-c]pyridin-4-one
CID 89783250
(6R)-6-(2-aminoethyl)-2-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one
CID 89783434
(9S,11E)-12,16-dimethyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,11,15(23),16,18,20-octaen-6-one
CID 90058666
(9R)-16-methyl-3,7,14,17,23-pentazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one
CID 90058675

Frequently Asked Questions

What is the IUPAC name of 6-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1,2,3,4a,5,6,7,7a-octahydropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1,2,3,4a,5,6,7,7a-octahydropyrrolo[2,3-d]pyrimidin-4-one (CID 129012611) is 6-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1,2,3,4a,5,6,7,7a-octahydropyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1,2,3,4a,5,6,7,7a-octahydropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1,2,3,4a,5,6,7,7a-octahydropyrrolo[2,3-d]pyrimidin-4-one is Cc1nc2cccc(C3CC4C(=O)NCNC4N3)c2nc1NC(C)(C)C.
What is the InChIKey of 6-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1,2,3,4a,5,6,7,7a-octahydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is QDMDZOFOVZSFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O/c1-10-16(25-19(2,3)4)24-15-11(6-5-7-13(15)22-10)14-8-12-17(23-14)20-9-21-18(12)26/h5-7,12,14,17,20,23H,8-9H2,1-4H3,(H,21,26)(H,24,25).
What are the key properties of 6-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1,2,3,4a,5,6,7,7a-octahydropyrrolo[2,3-d]pyrimidin-4-one?
6-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1,2,3,4a,5,6,7,7a-octahydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 354.46 g/mol, XLogP of 1.80, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(tert-butylamino)-2-methylquinoxalin-5-yl]-1,2,3,4a,5,6,7,7a-octahydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 129012611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).