(3aS,6aR)-1-(1-methylpyrrole-2-carbonyl)-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C17H18N4O2 — CID 97378454

IUPAC(3aS,6aR)-1-(1-methylpyrrole-2-carbonyl)-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCn1cccc1C(=O)N1CC[C@H]2[C@H]1CC(=O)N2c1cccnc1
InChIInChI=1S/C17H18N4O2/c1-19-8-3-5-14(19)17(23)20-9-6-13-15(20)10-16(22)21(13)12-4-2-7-18-11-12/h2-5,7-8,11,13,15H,6,9-10H2,1H3/t13-,15+/m0/s1
InChIKeyFIKVTGZQRUCIQM-DZGCQCFKSA-N
MW310.36 g/mol
LogP1.44
Rot. Bonds2

About (3aS,6aR)-1-(1-methylpyrrole-2-carbonyl)-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aS,6aR)-1-(1-methylpyrrole-2-carbonyl)-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 97378454) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is (3aS,6aR)-1-(1-methylpyrrole-2-carbonyl)-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6aR)-1-(1-methylpyrrole-2-carbonyl)-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID97378454
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name(3aS,6aR)-1-(1-methylpyrrole-2-carbonyl)-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCn1cccc1C(=O)N1CC[C@H]2[C@H]1CC(=O)N2c1cccnc1
InChIInChI=1S/C17H18N4O2/c1-19-8-3-5-14(19)17(23)20-9-6-13-15(20)10-16(22)21(13)12-4-2-7-18-11-12/h2-5,7-8,11,13,15H,6,9-10H2,1H3/t13-,15+/m0/s1
InChIKeyFIKVTGZQRUCIQM-DZGCQCFKSA-N
XLogP1.44
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-1-(1-methylpyrrole-2-carbonyl)-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one with MolForge

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Related Compounds

(3aR,6aS)-N,N-dimethyl-5-oxo-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxamide
CID 125219710
(3aS,6aR)-1-(5-methylpyridine-3-carbonyl)-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97386378
(3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97378491
(3aS,6aR)-1-(furan-2-carbonyl)-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 127021618
(3aS,6aR)-4-pyridin-3-yl-1-(thiophene-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155835461
(3aS,6aR)-1-[2-(4-fluorophenyl)acetyl]-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97386385
(3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155862365
4-pyrimidin-5-yl-1-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 134078174
1-(pyridine-4-carbonyl)-4-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155863231
(2R,4S)-4-[methyl(pyridin-3-ylmethyl)amino]-1-(1-methylpyrrole-2-carbonyl)piperidine-2-carboxylic acid
CID 124521604
(3aR,6aS)-1-(furan-2-carbonyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97386401
(1-methylpyrrol-2-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120731694

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-1-(1-methylpyrrole-2-carbonyl)-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6aR)-1-(1-methylpyrrole-2-carbonyl)-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 97378454) is (3aS,6aR)-1-(1-methylpyrrole-2-carbonyl)-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aS,6aR)-1-(1-methylpyrrole-2-carbonyl)-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6aR)-1-(1-methylpyrrole-2-carbonyl)-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is Cn1cccc1C(=O)N1CC[C@H]2[C@H]1CC(=O)N2c1cccnc1.
What is the InChIKey of (3aS,6aR)-1-(1-methylpyrrole-2-carbonyl)-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is FIKVTGZQRUCIQM-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-19-8-3-5-14(19)17(23)20-9-6-13-15(20)10-16(22)21(13)12-4-2-7-18-11-12/h2-5,7-8,11,13,15H,6,9-10H2,1H3/t13-,15+/m0/s1.
What are the key properties of (3aS,6aR)-1-(1-methylpyrrole-2-carbonyl)-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6aR)-1-(1-methylpyrrole-2-carbonyl)-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 310.36 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1-(1-methylpyrrole-2-carbonyl)-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 97378454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).