N-[4-[(E)-N-[6-(2-aminopropanoylamino)hexyl-methylamino]-C-(3-oxo-2-quinolin-7-ylpropyl)carbonimidoyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide

C37H44N8O3 — CID 139379300

IUPACN-[4-[(E)-N-[6-(2-aminopropanoylamino)hexyl-methylamino]-C-(3-oxo-2-quinolin-7-ylpropyl)carbonimidoyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
SMILESCC(N)C(=O)NCCCCCCN(C)/N=C(\CC(C=O)c1ccc2cccnc2c1)c1ccc(NC(=O)N2Cc3ccncc3C2)cc1
InChIInChI=1S/C37H44N8O3/c1-26(38)36(47)41-16-5-3-4-6-19-44(2)43-35(21-31(25-46)29-10-9-27-8-7-17-40-34(27)20-29)28-11-13-33(14-12-28)42-37(48)45-23-30-15-18-39-22-32(30)24-45/h7-15,17-18,20,22,25-26,31H,3-6,16,19,21,23-24,38H2,1-2H3,(H,41,47)(H,42,48)/b43-35+
InChIKeyGVBJOEGRIXVJEG-AMOOHMQNSA-N
MW648.81 g/mol
LogP5.21
Rot. Bonds15

About N-[4-[(E)-N-[6-(2-aminopropanoylamino)hexyl-methylamino]-C-(3-oxo-2-quinolin-7-ylpropyl)carbonimidoyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide

N-[4-[(E)-N-[6-(2-aminopropanoylamino)hexyl-methylamino]-C-(3-oxo-2-quinolin-7-ylpropyl)carbonimidoyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide (PubChem CID 139379300) has the molecular formula C37H44N8O3 and a molecular weight of 648.81 g/mol. Its IUPAC name is N-[4-[(E)-N-[6-(2-aminopropanoylamino)hexyl-methylamino]-C-(3-oxo-2-quinolin-7-ylpropyl)carbonimidoyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(E)-N-[6-(2-aminopropanoylamino)hexyl-methylamino]-C-(3-oxo-2-quinolin-7-ylpropyl)carbonimidoyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
PubChem CID139379300
Molecular FormulaC37H44N8O3
Molecular Weight648.81 g/mol
Exact Mass648.35
IUPAC NameN-[4-[(E)-N-[6-(2-aminopropanoylamino)hexyl-methylamino]-C-(3-oxo-2-quinolin-7-ylpropyl)carbonimidoyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
SMILESCC(N)C(=O)NCCCCCCN(C)/N=C(\CC(C=O)c1ccc2cccnc2c1)c1ccc(NC(=O)N2Cc3ccncc3C2)cc1
InChIInChI=1S/C37H44N8O3/c1-26(38)36(47)41-16-5-3-4-6-19-44(2)43-35(21-31(25-46)29-10-9-27-8-7-17-40-34(27)20-29)28-11-13-33(14-12-28)42-37(48)45-23-30-15-18-39-22-32(30)24-45/h7-15,17-18,20,22,25-26,31H,3-6,16,19,21,23-24,38H2,1-2H3,(H,41,47)(H,42,48)/b43-35+
InChIKeyGVBJOEGRIXVJEG-AMOOHMQNSA-N
XLogP5.21
TPSA145.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.81
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-N-[6-(2-aminopropanoylamino)hexyl-methylamino]-C-(3-oxo-2-quinolin-7-ylpropyl)carbonimidoyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
The IUPAC name of N-[4-[(E)-N-[6-(2-aminopropanoylamino)hexyl-methylamino]-C-(3-oxo-2-quinolin-7-ylpropyl)carbonimidoyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide (CID 139379300) is N-[4-[(E)-N-[6-(2-aminopropanoylamino)hexyl-methylamino]-C-(3-oxo-2-quinolin-7-ylpropyl)carbonimidoyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(E)-N-[6-(2-aminopropanoylamino)hexyl-methylamino]-C-(3-oxo-2-quinolin-7-ylpropyl)carbonimidoyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
The canonical SMILES for N-[4-[(E)-N-[6-(2-aminopropanoylamino)hexyl-methylamino]-C-(3-oxo-2-quinolin-7-ylpropyl)carbonimidoyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide is CC(N)C(=O)NCCCCCCN(C)/N=C(\CC(C=O)c1ccc2cccnc2c1)c1ccc(NC(=O)N2Cc3ccncc3C2)cc1.
What is the InChIKey of N-[4-[(E)-N-[6-(2-aminopropanoylamino)hexyl-methylamino]-C-(3-oxo-2-quinolin-7-ylpropyl)carbonimidoyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
The InChIKey is GVBJOEGRIXVJEG-AMOOHMQNSA-N. The full InChI is InChI=1S/C37H44N8O3/c1-26(38)36(47)41-16-5-3-4-6-19-44(2)43-35(21-31(25-46)29-10-9-27-8-7-17-40-34(27)20-29)28-11-13-33(14-12-28)42-37(48)45-23-30-15-18-39-22-32(30)24-45/h7-15,17-18,20,22,25-26,31H,3-6,16,19,21,23-24,38H2,1-2H3,(H,41,47)(H,42,48)/b43-35+.
What are the key properties of N-[4-[(E)-N-[6-(2-aminopropanoylamino)hexyl-methylamino]-C-(3-oxo-2-quinolin-7-ylpropyl)carbonimidoyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
N-[4-[(E)-N-[6-(2-aminopropanoylamino)hexyl-methylamino]-C-(3-oxo-2-quinolin-7-ylpropyl)carbonimidoyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide has a molecular weight of 648.81 g/mol, XLogP of 5.21, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-N-[6-(2-aminopropanoylamino)hexyl-methylamino]-C-(3-oxo-2-quinolin-7-ylpropyl)carbonimidoyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 139379300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).