6-[4-[(1S)-1-aminopropyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-ethenyl-N'-methyl-N-propylpyridine-2-carboximidamide

C27H37N7O — CID 157026870

IUPAC6-[4-[(1S)-1-aminopropyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-ethenyl-N'-methyl-N-propylpyridine-2-carboximidamide
SMILESC=CN(CCC)/C(=N\C)c1cccc(N2Cc3c(cc(N4CCC[C@H]4C)nc3[C@@H](N)CC)C2=O)n1
InChIInChI=1S/C27H37N7O/c1-6-14-32(8-3)26(29-5)22-12-9-13-23(30-22)34-17-20-19(27(34)35)16-24(31-25(20)21(28)7-2)33-15-10-11-18(33)4/h8-9,12-13,16,18,21H,3,6-7,10-11,14-15,17,28H2,1-2,4-5H3/b29-26-/t18-,21+/m1/s1
InChIKeyDJMKAACAOCDCSS-LQMIGSSDSA-N
MW475.64 g/mol
LogP4.27
Rot. Bonds8

About 6-[4-[(1S)-1-aminopropyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-ethenyl-N'-methyl-N-propylpyridine-2-carboximidamide

6-[4-[(1S)-1-aminopropyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-ethenyl-N'-methyl-N-propylpyridine-2-carboximidamide (PubChem CID 157026870) has the molecular formula C27H37N7O and a molecular weight of 475.64 g/mol. Its IUPAC name is 6-[4-[(1S)-1-aminopropyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-ethenyl-N'-methyl-N-propylpyridine-2-carboximidamide.

Molecular Properties

Compound Name6-[4-[(1S)-1-aminopropyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-ethenyl-N'-methyl-N-propylpyridine-2-carboximidamide
PubChem CID157026870
Molecular FormulaC27H37N7O
Molecular Weight475.64 g/mol
Exact Mass475.31
IUPAC Name6-[4-[(1S)-1-aminopropyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-ethenyl-N'-methyl-N-propylpyridine-2-carboximidamide
SMILESC=CN(CCC)/C(=N\C)c1cccc(N2Cc3c(cc(N4CCC[C@H]4C)nc3[C@@H](N)CC)C2=O)n1
InChIInChI=1S/C27H37N7O/c1-6-14-32(8-3)26(29-5)22-12-9-13-23(30-22)34-17-20-19(27(34)35)16-24(31-25(20)21(28)7-2)33-15-10-11-18(33)4/h8-9,12-13,16,18,21H,3,6-7,10-11,14-15,17,28H2,1-2,4-5H3/b29-26-/t18-,21+/m1/s1
InChIKeyDJMKAACAOCDCSS-LQMIGSSDSA-N
XLogP4.27
TPSA90.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(1-aminopropyl)-2-[6-(5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-(2-methylpyrrolidin-1-yl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 166500865
4-(1-aminoethyl)-2-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-(2-methylpyrrolidin-1-yl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 157026915
tert-butyl-[1-[2-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]propylamino]-oxidosulfanium
CID 175396037
4-(aminomethyl)-2-[6-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(2-methylpyrrolidin-1-yl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 170061989
4-(2-aminopropan-2-yl)-2-[6-(4-ethyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(2-methylpyrrolidin-1-yl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 166824238
2-[6-(4-ethyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 177126509
tert-butyl N-methyl-N-[[6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamate
CID 146593146
N-cyclopropyl-N-ethenyl-N'-methyl-6-(3-methyl-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl)pyridine-2-carboximidamide
CID 146430998
methyl-[[6-(2-methylpyrrolidin-1-yl)-1-oxo-2-[6-[4-(2-propan-2-ylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamic acid
CID 175589708
4-[(1S)-1-aminopropyl]-2-[6-(4-cyclobutyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-(1-methylcyclopropyl)-3H-pyrrolo[3,4-c]pyridin-1-one;ethane
CID 157026938
4-[(1R)-1-aminopropyl]-2-[6-[(5R)-5-(hydroxymethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 157026823
tert-butyl N-[[2-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate
CID 167495274

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(1S)-1-aminopropyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-ethenyl-N'-methyl-N-propylpyridine-2-carboximidamide?
The IUPAC name of 6-[4-[(1S)-1-aminopropyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-ethenyl-N'-methyl-N-propylpyridine-2-carboximidamide (CID 157026870) is 6-[4-[(1S)-1-aminopropyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-ethenyl-N'-methyl-N-propylpyridine-2-carboximidamide.
What is the SMILES notation for 6-[4-[(1S)-1-aminopropyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-ethenyl-N'-methyl-N-propylpyridine-2-carboximidamide?
The canonical SMILES for 6-[4-[(1S)-1-aminopropyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-ethenyl-N'-methyl-N-propylpyridine-2-carboximidamide is C=CN(CCC)/C(=N\C)c1cccc(N2Cc3c(cc(N4CCC[C@H]4C)nc3[C@@H](N)CC)C2=O)n1.
What is the InChIKey of 6-[4-[(1S)-1-aminopropyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-ethenyl-N'-methyl-N-propylpyridine-2-carboximidamide?
The InChIKey is DJMKAACAOCDCSS-LQMIGSSDSA-N. The full InChI is InChI=1S/C27H37N7O/c1-6-14-32(8-3)26(29-5)22-12-9-13-23(30-22)34-17-20-19(27(34)35)16-24(31-25(20)21(28)7-2)33-15-10-11-18(33)4/h8-9,12-13,16,18,21H,3,6-7,10-11,14-15,17,28H2,1-2,4-5H3/b29-26-/t18-,21+/m1/s1.
What are the key properties of 6-[4-[(1S)-1-aminopropyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-ethenyl-N'-methyl-N-propylpyridine-2-carboximidamide?
6-[4-[(1S)-1-aminopropyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-ethenyl-N'-methyl-N-propylpyridine-2-carboximidamide has a molecular weight of 475.64 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(1S)-1-aminopropyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N-ethenyl-N'-methyl-N-propylpyridine-2-carboximidamide is sourced from PubChem (CID 157026870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).