(3S)-3-[[(3R)-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-pyrano[2,3-g]indol-3-yl]methyl]-8a-hydroxy-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione

C26H31N3O5 — CID 101463299

IUPAC(3S)-3-[[(3R)-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-pyrano[2,3-g]indol-3-yl]methyl]-8a-hydroxy-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC=CC(C)(C)[C@@]1(C[C@@H]2NC(=O)C3(O)CCCN3C2=O)C(=O)Nc2c1ccc1c2C=CC(C)(C)O1
InChIInChI=1S/C26H31N3O5/c1-6-23(2,3)25(14-17-20(30)29-13-7-11-26(29,33)22(32)27-17)16-8-9-18-15(19(16)28-21(25)31)10-12-24(4,5)34-18/h6,8-10,12,17,33H,1,7,11,13-14H2,2-5H3,(H,27,32)(H,28,31)/t17-,25+,26?/m0/s1
InChIKeyGRGBTCMGCXJTOO-OQKZOFOUSA-N
MW465.55 g/mol
LogP2.47
Rot. Bonds4

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

(3S)-3-[[(3R)-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-pyrano[2,3-g]indol-3-yl]methyl]-8a-hydroxy-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 101463299) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is (3S)-3-[[(3R)-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-pyrano[2,3-g]indol-3-yl]methyl]-8a-hydroxy-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S)-3-[[(3R)-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-pyrano[2,3-g]indol-3-yl]methyl]-8a-hydroxy-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID101463299
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name(3S)-3-[[(3R)-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-pyrano[2,3-g]indol-3-yl]methyl]-8a-hydroxy-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC=CC(C)(C)[C@@]1(C[C@@H]2NC(=O)C3(O)CCCN3C2=O)C(=O)Nc2c1ccc1c2C=CC(C)(C)O1
InChIInChI=1S/C26H31N3O5/c1-6-23(2,3)25(14-17-20(30)29-13-7-11-26(29,33)22(32)27-17)16-8-9-18-15(19(16)28-21(25)31)10-12-24(4,5)34-18/h6,8-10,12,17,33H,1,7,11,13-14H2,2-5H3,(H,27,32)(H,28,31)/t17-,25+,26?/m0/s1
InChIKeyGRGBTCMGCXJTOO-OQKZOFOUSA-N
XLogP2.47
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-[[(3R)-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-pyrano[2,3-g]indol-3-yl]methyl]-8a-hydroxy-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3R)-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-pyrano[2,3-g]indol-3-yl]methyl]-8a-hydroxy-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S)-3-[[(3R)-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-pyrano[2,3-g]indol-3-yl]methyl]-8a-hydroxy-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 101463299) is (3S)-3-[[(3R)-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-pyrano[2,3-g]indol-3-yl]methyl]-8a-hydroxy-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S)-3-[[(3R)-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-pyrano[2,3-g]indol-3-yl]methyl]-8a-hydroxy-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S)-3-[[(3R)-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-pyrano[2,3-g]indol-3-yl]methyl]-8a-hydroxy-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione is C=CC(C)(C)[C@@]1(C[C@@H]2NC(=O)C3(O)CCCN3C2=O)C(=O)Nc2c1ccc1c2C=CC(C)(C)O1.
What is the InChIKey of (3S)-3-[[(3R)-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-pyrano[2,3-g]indol-3-yl]methyl]-8a-hydroxy-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is GRGBTCMGCXJTOO-OQKZOFOUSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-6-23(2,3)25(14-17-20(30)29-13-7-11-26(29,33)22(32)27-17)16-8-9-18-15(19(16)28-21(25)31)10-12-24(4,5)34-18/h6,8-10,12,17,33H,1,7,11,13-14H2,2-5H3,(H,27,32)(H,28,31)/t17-,25+,26?/m0/s1.
What are the key properties of (3S)-3-[[(3R)-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-pyrano[2,3-g]indol-3-yl]methyl]-8a-hydroxy-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione?
(3S)-3-[[(3R)-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-pyrano[2,3-g]indol-3-yl]methyl]-8a-hydroxy-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 465.55 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(3R)-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-pyrano[2,3-g]indol-3-yl]methyl]-8a-hydroxy-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 101463299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).