6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide

C22H28N4O2 — CID 56755893

IUPAC6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
SMILESCOc1ccc(CCCNC(=O)c2ccc(N3C[C@H]4CNC[C@H]4C3)nc2)cc1
InChIInChI=1S/C22H28N4O2/c1-28-20-7-4-16(5-8-20)3-2-10-24-22(27)17-6-9-21(25-13-17)26-14-18-11-23-12-19(18)15-26/h4-9,13,18-19,23H,2-3,10-12,14-15H2,1H3,(H,24,27)/t18-,19+
InChIKeyCCYXZMVZOBNZBT-KDURUIRLSA-N
MW380.49 g/mol
LogP2.11
Rot. Bonds7

About 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide

6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide (PubChem CID 56755893) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
PubChem CID56755893
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
SMILESCOc1ccc(CCCNC(=O)c2ccc(N3C[C@H]4CNC[C@H]4C3)nc2)cc1
InChIInChI=1S/C22H28N4O2/c1-28-20-7-4-16(5-8-20)3-2-10-24-22(27)17-6-9-21(25-13-17)26-14-18-11-23-12-19(18)15-26/h4-9,13,18-19,23H,2-3,10-12,14-15H2,1H3,(H,24,27)/t18-,19+
InChIKeyCCYXZMVZOBNZBT-KDURUIRLSA-N
XLogP2.11
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide with MolForge

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Related Compounds

6-[4-(hydroxymethyl)piperidin-1-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
CID 56742685
6-(3-carbamoylpiperidin-1-yl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
CID 45221796
6-[(3R)-3-(aminomethyl)piperidin-1-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
CID 95226323
N-[3-(4-methoxyphenyl)propyl]-6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carboxamide
CID 29255180
N-[2-(4-methoxyphenyl)ethyl]-6-(3-methylpiperidin-1-yl)pyridine-3-carboxamide
CID 109159052
N-[3-(4-methoxyphenyl)propyl]-6-[[(3R)-thiolan-3-yl]amino]pyridine-3-carboxamide
CID 95198085
N-[3-(4-methoxyphenyl)propyl]-4-morpholin-4-ylbenzamide
CID 70702781
6-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 27548743
6-[3-(aminomethyl)phenyl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
CID 56861576
6-amino-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 62072605
6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(4-hydroxyphenyl)ethyl]pyridine-3-carboxamide
CID 94526475
2-[(4-methoxyphenyl)methylamino]-N-(3-phenylpropyl)pyrimidine-5-carboxamide
CID 109258095

Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide?
The IUPAC name of 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide (CID 56755893) is 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide is COc1ccc(CCCNC(=O)c2ccc(N3C[C@H]4CNC[C@H]4C3)nc2)cc1.
What is the InChIKey of 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide?
The InChIKey is CCYXZMVZOBNZBT-KDURUIRLSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-28-20-7-4-16(5-8-20)3-2-10-24-22(27)17-6-9-21(25-13-17)26-14-18-11-23-12-19(18)15-26/h4-9,13,18-19,23H,2-3,10-12,14-15H2,1H3,(H,24,27)/t18-,19+.
What are the key properties of 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide?
6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide has a molecular weight of 380.49 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide is sourced from PubChem (CID 56755893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).