(3S)-3-[(1-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-3-yl)methyl]-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-1H-pyrano[2,3-g]indol-2-one

C26H29N3O4 — CID 25163939

IUPAC(3S)-3-[(1-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-3-yl)methyl]-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-1H-pyrano[2,3-g]indol-2-one
SMILESC=CC(C)(C)[C@]1(Cc2nc(O)c3n(c2=O)CCC3)C(=O)Nc2c1ccc1c2C=CC(C)(C)O1
InChIInChI=1S/C26H29N3O4/c1-6-24(2,3)26(14-17-22(31)29-13-7-8-18(29)21(30)27-17)16-9-10-19-15(20(16)28-23(26)32)11-12-25(4,5)33-19/h6,9-12,30H,1,7-8,13-14H2,2-5H3,(H,28,32)/t26-/m0/s1
InChIKeyONGOFNIXLKMUJS-SANMLTNESA-N
MW447.54 g/mol
LogP3.72
Rot. Bonds4

About (3S)-3-[(1-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-3-yl)methyl]-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-1H-pyrano[2,3-g]indol-2-one

(3S)-3-[(1-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-3-yl)methyl]-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-1H-pyrano[2,3-g]indol-2-one (PubChem CID 25163939) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is (3S)-3-[(1-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-3-yl)methyl]-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-1H-pyrano[2,3-g]indol-2-one.

Molecular Properties

Compound Name(3S)-3-[(1-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-3-yl)methyl]-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-1H-pyrano[2,3-g]indol-2-one
PubChem CID25163939
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name(3S)-3-[(1-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-3-yl)methyl]-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-1H-pyrano[2,3-g]indol-2-one
SMILESC=CC(C)(C)[C@]1(Cc2nc(O)c3n(c2=O)CCC3)C(=O)Nc2c1ccc1c2C=CC(C)(C)O1
InChIInChI=1S/C26H29N3O4/c1-6-24(2,3)26(14-17-22(31)29-13-7-8-18(29)21(30)27-17)16-9-10-19-15(20(16)28-23(26)32)11-12-25(4,5)33-19/h6,9-12,30H,1,7-8,13-14H2,2-5H3,(H,28,32)/t26-/m0/s1
InChIKeyONGOFNIXLKMUJS-SANMLTNESA-N
XLogP3.72
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-3-yl)methyl]-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-1H-pyrano[2,3-g]indol-2-one?
The IUPAC name of (3S)-3-[(1-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-3-yl)methyl]-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-1H-pyrano[2,3-g]indol-2-one (CID 25163939) is (3S)-3-[(1-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-3-yl)methyl]-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-1H-pyrano[2,3-g]indol-2-one.
What is the SMILES notation for (3S)-3-[(1-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-3-yl)methyl]-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-1H-pyrano[2,3-g]indol-2-one?
The canonical SMILES for (3S)-3-[(1-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-3-yl)methyl]-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-1H-pyrano[2,3-g]indol-2-one is C=CC(C)(C)[C@]1(Cc2nc(O)c3n(c2=O)CCC3)C(=O)Nc2c1ccc1c2C=CC(C)(C)O1.
What is the InChIKey of (3S)-3-[(1-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-3-yl)methyl]-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-1H-pyrano[2,3-g]indol-2-one?
The InChIKey is ONGOFNIXLKMUJS-SANMLTNESA-N. The full InChI is InChI=1S/C26H29N3O4/c1-6-24(2,3)26(14-17-22(31)29-13-7-8-18(29)21(30)27-17)16-9-10-19-15(20(16)28-23(26)32)11-12-25(4,5)33-19/h6,9-12,30H,1,7-8,13-14H2,2-5H3,(H,28,32)/t26-/m0/s1.
What are the key properties of (3S)-3-[(1-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-3-yl)methyl]-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-1H-pyrano[2,3-g]indol-2-one?
(3S)-3-[(1-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-3-yl)methyl]-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-1H-pyrano[2,3-g]indol-2-one has a molecular weight of 447.54 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-3-yl)methyl]-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-1H-pyrano[2,3-g]indol-2-one is sourced from PubChem (CID 25163939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).