2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-4-oxo-1H-quinoline-6-carboxamide;dihydrochloride

C18H24Cl2N4O2 — CID 154925023

IUPAC2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-4-oxo-1H-quinoline-6-carboxamide;dihydrochloride
SMILESCl.Cl.NC(=O)c1ccc2[nH]c(CN3C[C@@H]4CCCN[C@@H]4C3)cc(=O)c2c1
InChIInChI=1S/C18H22N4O2.2ClH/c19-18(24)11-3-4-15-14(6-11)17(23)7-13(21-15)9-22-8-12-2-1-5-20-16(12)10-22;;/h3-4,6-7,12,16,20H,1-2,5,8-10H2,(H2,19,24)(H,21,23);2*1H/t12-,16+;;/m0../s1
InChIKeyCJUIJASKVHNFJV-GWPSCLBYSA-N
MW399.32 g/mol
LogP1.65
Rot. Bonds3

About 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-4-oxo-1H-quinoline-6-carboxamide;dihydrochloride

2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-4-oxo-1H-quinoline-6-carboxamide;dihydrochloride (PubChem CID 154925023) has the molecular formula C18H24Cl2N4O2 and a molecular weight of 399.32 g/mol. Its IUPAC name is 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-4-oxo-1H-quinoline-6-carboxamide;dihydrochloride.

Molecular Properties

Compound Name2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-4-oxo-1H-quinoline-6-carboxamide;dihydrochloride
PubChem CID154925023
Molecular FormulaC18H24Cl2N4O2
Molecular Weight399.32 g/mol
Exact Mass398.13
IUPAC Name2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-4-oxo-1H-quinoline-6-carboxamide;dihydrochloride
SMILESCl.Cl.NC(=O)c1ccc2[nH]c(CN3C[C@@H]4CCCN[C@@H]4C3)cc(=O)c2c1
InChIInChI=1S/C18H22N4O2.2ClH/c19-18(24)11-3-4-15-14(6-11)17(23)7-13(21-15)9-22-8-12-2-1-5-20-16(12)10-22;;/h3-4,6-7,12,16,20H,1-2,5,8-10H2,(H2,19,24)(H,21,23);2*1H/t12-,16+;;/m0../s1
InChIKeyCJUIJASKVHNFJV-GWPSCLBYSA-N
XLogP1.65
TPSA91.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-4-oxo-1H-quinoline-6-carboxamide;dihydrochloride with MolForge

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Related Compounds

4-oxo-2-[[(3S)-3-phenylpiperidin-1-yl]methyl]-1H-quinoline-6-carboxamide
CID 97148081
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)benzoic acid
CID 102682300
2-[[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]methyl]-4-oxo-1H-quinoline-6-carboxamide
CID 97133797
4-oxo-2-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]-1H-quinoline-6-carboxamide
CID 91833737
methyl (3aS,6aS)-5-[(6-carbamoyl-4-oxo-1H-quinolin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 163315875
4-oxo-2-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]-1H-quinoline-6-carboxamide
CID 97153225
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride
CID 44890942
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-5-hydroxypyran-4-one
CID 102682029
2-[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)phenoxy]acetamide
CID 102678701
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 11356376
6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-3-carboxamide
CID 102683347
6-[(3,5-difluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682641

Frequently Asked Questions

What is the IUPAC name of 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-4-oxo-1H-quinoline-6-carboxamide;dihydrochloride?
The IUPAC name of 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-4-oxo-1H-quinoline-6-carboxamide;dihydrochloride (CID 154925023) is 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-4-oxo-1H-quinoline-6-carboxamide;dihydrochloride.
What is the SMILES notation for 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-4-oxo-1H-quinoline-6-carboxamide;dihydrochloride?
The canonical SMILES for 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-4-oxo-1H-quinoline-6-carboxamide;dihydrochloride is Cl.Cl.NC(=O)c1ccc2[nH]c(CN3C[C@@H]4CCCN[C@@H]4C3)cc(=O)c2c1.
What is the InChIKey of 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-4-oxo-1H-quinoline-6-carboxamide;dihydrochloride?
The InChIKey is CJUIJASKVHNFJV-GWPSCLBYSA-N. The full InChI is InChI=1S/C18H22N4O2.2ClH/c19-18(24)11-3-4-15-14(6-11)17(23)7-13(21-15)9-22-8-12-2-1-5-20-16(12)10-22;;/h3-4,6-7,12,16,20H,1-2,5,8-10H2,(H2,19,24)(H,21,23);2*1H/t12-,16+;;/m0../s1.
What are the key properties of 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-4-oxo-1H-quinoline-6-carboxamide;dihydrochloride?
2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-4-oxo-1H-quinoline-6-carboxamide;dihydrochloride has a molecular weight of 399.32 g/mol, XLogP of 1.65, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-4-oxo-1H-quinoline-6-carboxamide;dihydrochloride is sourced from PubChem (CID 154925023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).