3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2H-isoquinolin-1-one

C16H17N3O2 — CID 120660187

IUPAC3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2H-isoquinolin-1-one
SMILESO=C(c1cc2ccccc2c(=O)[nH]1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H17N3O2/c20-15-13-4-2-1-3-10(13)5-14(18-15)16(21)19-8-11-6-17-7-12(11)9-19/h1-5,11-12,17H,6-9H2,(H,18,20)/t11-,12+
InChIKeyINIUGQTUAGJLSW-TXEJJXNPSA-N
MW283.33 g/mol
LogP0.82
Rot. Bonds1

About 3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2H-isoquinolin-1-one

3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2H-isoquinolin-1-one (PubChem CID 120660187) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2H-isoquinolin-1-one
PubChem CID120660187
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2H-isoquinolin-1-one
SMILESO=C(c1cc2ccccc2c(=O)[nH]1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H17N3O2/c20-15-13-4-2-1-3-10(13)5-14(18-15)16(21)19-8-11-6-17-7-12(11)9-19/h1-5,11-12,17H,6-9H2,(H,18,20)/t11-,12+
InChIKeyINIUGQTUAGJLSW-TXEJJXNPSA-N
XLogP0.82
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2H-isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2H-isoquinolin-1-one (CID 120660187) is 3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2H-isoquinolin-1-one is O=C(c1cc2ccccc2c(=O)[nH]1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of 3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2H-isoquinolin-1-one?
The InChIKey is INIUGQTUAGJLSW-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H17N3O2/c20-15-13-4-2-1-3-10(13)5-14(18-15)16(21)19-8-11-6-17-7-12(11)9-19/h1-5,11-12,17H,6-9H2,(H,18,20)/t11-,12+.
What are the key properties of 3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2H-isoquinolin-1-one?
3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2H-isoquinolin-1-one has a molecular weight of 283.33 g/mol, XLogP of 0.82, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 120660187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).