5-[2-[2-(cyclopenten-1-yl)acetyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1H-pyridin-2-one

C22H30N4O3 — CID 137334344

IUPAC5-[2-[2-(cyclopenten-1-yl)acetyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1H-pyridin-2-one
SMILESCN(C)CC12CN(C(=O)CC3=CCCC3)CC1CN(C(=O)c1ccc(=O)[nH]c1)C2
InChIInChI=1S/C22H30N4O3/c1-24(2)13-22-14-25(20(28)9-16-5-3-4-6-16)11-18(22)12-26(15-22)21(29)17-7-8-19(27)23-10-17/h5,7-8,10,18H,3-4,6,9,11-15H2,1-2H3,(H,23,27)
InChIKeyXJBZKYRPJQTIHI-UHFFFAOYSA-N
MW398.51 g/mol
LogP1.34
Rot. Bonds5

About 5-[2-[2-(cyclopenten-1-yl)acetyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1H-pyridin-2-one

5-[2-[2-(cyclopenten-1-yl)acetyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1H-pyridin-2-one (PubChem CID 137334344) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 5-[2-[2-(cyclopenten-1-yl)acetyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[2-[2-(cyclopenten-1-yl)acetyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1H-pyridin-2-one
PubChem CID137334344
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name5-[2-[2-(cyclopenten-1-yl)acetyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1H-pyridin-2-one
SMILESCN(C)CC12CN(C(=O)CC3=CCCC3)CC1CN(C(=O)c1ccc(=O)[nH]c1)C2
InChIInChI=1S/C22H30N4O3/c1-24(2)13-22-14-25(20(28)9-16-5-3-4-6-16)11-18(22)12-26(15-22)21(29)17-7-8-19(27)23-10-17/h5,7-8,10,18H,3-4,6,9,11-15H2,1-2H3,(H,23,27)
InChIKeyXJBZKYRPJQTIHI-UHFFFAOYSA-N
XLogP1.34
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-[2-[2-(cyclopenten-1-yl)acetyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 5-[2-[2-(cyclopenten-1-yl)acetyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1H-pyridin-2-one (CID 137334344) is 5-[2-[2-(cyclopenten-1-yl)acetyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[2-[2-(cyclopenten-1-yl)acetyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 5-[2-[2-(cyclopenten-1-yl)acetyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1H-pyridin-2-one is CN(C)CC12CN(C(=O)CC3=CCCC3)CC1CN(C(=O)c1ccc(=O)[nH]c1)C2.
What is the InChIKey of 5-[2-[2-(cyclopenten-1-yl)acetyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1H-pyridin-2-one?
The InChIKey is XJBZKYRPJQTIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-24(2)13-22-14-25(20(28)9-16-5-3-4-6-16)11-18(22)12-26(15-22)21(29)17-7-8-19(27)23-10-17/h5,7-8,10,18H,3-4,6,9,11-15H2,1-2H3,(H,23,27).
What are the key properties of 5-[2-[2-(cyclopenten-1-yl)acetyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1H-pyridin-2-one?
5-[2-[2-(cyclopenten-1-yl)acetyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1H-pyridin-2-one has a molecular weight of 398.51 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(cyclopenten-1-yl)acetyl]-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 137334344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).