2-amino-3-[5-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-2,3-dihydro-1H-inden-2-yl]-5-(3-methylbutyl)-5-phenylimidazol-4-one

C30H32N6O2 — CID 130357691

IUPAC2-amino-3-[5-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-2,3-dihydro-1H-inden-2-yl]-5-(3-methylbutyl)-5-phenylimidazol-4-one
SMILESCC(C)CCC1(c2ccccc2)N=C(N)N(C2Cc3ccc(C(=O)N4Cc5nccnc5C4)cc3C2)C1=O
InChIInChI=1S/C30H32N6O2/c1-19(2)10-11-30(23-6-4-3-5-7-23)28(38)36(29(31)34-30)24-15-20-8-9-21(14-22(20)16-24)27(37)35-17-25-26(18-35)33-13-12-32-25/h3-9,12-14,19,24H,10-11,15-18H2,1-2H3,(H2,31,34)
InChIKeyNOXKIPHWWGJKHA-UHFFFAOYSA-N
MW508.63 g/mol
LogP3.59
Rot. Bonds6

About 2-amino-3-[5-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-2,3-dihydro-1H-inden-2-yl]-5-(3-methylbutyl)-5-phenylimidazol-4-one

2-amino-3-[5-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-2,3-dihydro-1H-inden-2-yl]-5-(3-methylbutyl)-5-phenylimidazol-4-one (PubChem CID 130357691) has the molecular formula C30H32N6O2 and a molecular weight of 508.63 g/mol. Its IUPAC name is 2-amino-3-[5-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-2,3-dihydro-1H-inden-2-yl]-5-(3-methylbutyl)-5-phenylimidazol-4-one.

Molecular Properties

Compound Name2-amino-3-[5-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-2,3-dihydro-1H-inden-2-yl]-5-(3-methylbutyl)-5-phenylimidazol-4-one
PubChem CID130357691
Molecular FormulaC30H32N6O2
Molecular Weight508.63 g/mol
Exact Mass508.26
IUPAC Name2-amino-3-[5-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-2,3-dihydro-1H-inden-2-yl]-5-(3-methylbutyl)-5-phenylimidazol-4-one
SMILESCC(C)CCC1(c2ccccc2)N=C(N)N(C2Cc3ccc(C(=O)N4Cc5nccnc5C4)cc3C2)C1=O
InChIInChI=1S/C30H32N6O2/c1-19(2)10-11-30(23-6-4-3-5-7-23)28(38)36(29(31)34-30)24-15-20-8-9-21(14-22(20)16-24)27(37)35-17-25-26(18-35)33-13-12-32-25/h3-9,12-14,19,24H,10-11,15-18H2,1-2H3,(H2,31,34)
InChIKeyNOXKIPHWWGJKHA-UHFFFAOYSA-N
XLogP3.59
TPSA104.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.63
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[5-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-2,3-dihydro-1H-inden-2-yl]-5-(3-methylbutyl)-5-phenylimidazol-4-one?
The IUPAC name of 2-amino-3-[5-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-2,3-dihydro-1H-inden-2-yl]-5-(3-methylbutyl)-5-phenylimidazol-4-one (CID 130357691) is 2-amino-3-[5-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-2,3-dihydro-1H-inden-2-yl]-5-(3-methylbutyl)-5-phenylimidazol-4-one.
What is the SMILES notation for 2-amino-3-[5-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-2,3-dihydro-1H-inden-2-yl]-5-(3-methylbutyl)-5-phenylimidazol-4-one?
The canonical SMILES for 2-amino-3-[5-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-2,3-dihydro-1H-inden-2-yl]-5-(3-methylbutyl)-5-phenylimidazol-4-one is CC(C)CCC1(c2ccccc2)N=C(N)N(C2Cc3ccc(C(=O)N4Cc5nccnc5C4)cc3C2)C1=O.
What is the InChIKey of 2-amino-3-[5-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-2,3-dihydro-1H-inden-2-yl]-5-(3-methylbutyl)-5-phenylimidazol-4-one?
The InChIKey is NOXKIPHWWGJKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O2/c1-19(2)10-11-30(23-6-4-3-5-7-23)28(38)36(29(31)34-30)24-15-20-8-9-21(14-22(20)16-24)27(37)35-17-25-26(18-35)33-13-12-32-25/h3-9,12-14,19,24H,10-11,15-18H2,1-2H3,(H2,31,34).
What are the key properties of 2-amino-3-[5-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-2,3-dihydro-1H-inden-2-yl]-5-(3-methylbutyl)-5-phenylimidazol-4-one?
2-amino-3-[5-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-2,3-dihydro-1H-inden-2-yl]-5-(3-methylbutyl)-5-phenylimidazol-4-one has a molecular weight of 508.63 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[5-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-2,3-dihydro-1H-inden-2-yl]-5-(3-methylbutyl)-5-phenylimidazol-4-one is sourced from PubChem (CID 130357691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).