N-[1-(2-amino-2-hydroxyiminoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C19H17ClN6O3 — CID 72994312

IUPACN-[1-(2-amino-2-hydroxyiminoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESNC(CN1C(=O)C(NC(=O)c2cc3cc(Cl)ncc3[nH]2)Cc2ccccc21)=NO
InChIInChI=1S/C19H17ClN6O3/c20-16-7-11-6-12(23-14(11)8-22-16)18(27)24-13-5-10-3-1-2-4-15(10)26(19(13)28)9-17(21)25-29/h1-4,6-8,13,23,29H,5,9H2,(H2,21,25)(H,24,27)
InChIKeyVCJQJZIQADQEJB-UHFFFAOYSA-N
MW412.84 g/mol
LogP1.65
Rot. Bonds4

About N-[1-(2-amino-2-hydroxyiminoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

N-[1-(2-amino-2-hydroxyiminoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 72994312) has the molecular formula C19H17ClN6O3 and a molecular weight of 412.84 g/mol. Its IUPAC name is N-[1-(2-amino-2-hydroxyiminoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2-amino-2-hydroxyiminoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID72994312
Molecular FormulaC19H17ClN6O3
Molecular Weight412.84 g/mol
Exact Mass412.11
IUPAC NameN-[1-(2-amino-2-hydroxyiminoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESNC(CN1C(=O)C(NC(=O)c2cc3cc(Cl)ncc3[nH]2)Cc2ccccc21)=NO
InChIInChI=1S/C19H17ClN6O3/c20-16-7-11-6-12(23-14(11)8-22-16)18(27)24-13-5-10-3-1-2-4-15(10)26(19(13)28)9-17(21)25-29/h1-4,6-8,13,23,29H,5,9H2,(H2,21,25)(H,24,27)
InChIKeyVCJQJZIQADQEJB-UHFFFAOYSA-N
XLogP1.65
TPSA136.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.84
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[7-chloro-3-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-2-oxo-3,4-dihydroquinolin-1-yl]acetate
CID 57431481
2-[3-[1-(5-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)ethenylamino]-2-methylidene-3,4-dihydroquinolin-1-yl]-N'-methylethanimidamide
CID 143235813
5-chloro-N-[2-oxo-1-[2-oxo-2-[(2-oxo-1H-pyrimidin-6-yl)amino]ethyl]-3,4-dihydroquinolin-3-yl]-1H-indole-2-carboxamide
CID 10289029
2-chloro-N-[1-(2-hydrazinyl-2-oxoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
CID 58721826
N-[1-(2-hydroxybutyl)-2-oxo-3,4-dihydroquinolin-3-yl]-2-methyl-6H-thieno[2,3-b]pyrrole-5-carboxamide
CID 142801763
5-chloro-N-(3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl)-1H-indole-2-carboxamide
CID 10089456
5-chloro-N-[3-oxo-4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-2,4-dihydro-1H-naphthalen-2-yl]-1H-indole-2-carboxamide
CID 58788453
N-[1-[3-(dimethylamino)-2-hydroxypropyl]-2-oxo-3,4-dihydroquinolin-3-yl]-2-methyl-6H-thieno[2,3-b]pyrrole-5-carboxamide
CID 142801764
methyl 2-(3-benzamido-2-oxo-3,4-dihydroquinolin-1-yl)acetate
CID 70129962
2-chloro-N-[1-(2-hydroxyethyl)-2-oxo-3,4-dihydro-1,5-naphthyridin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide
CID 143009843
5-chloro-N-[2-hydroxy-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 143235816
5-chloro-N-[2-oxo-1-(oxolan-2-ylmethyl)-3,4-dihydroquinolin-3-yl]-5,6-dihydro-1H-indole-2-carboxamide
CID 143235852

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-amino-2-hydroxyiminoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of N-[1-(2-amino-2-hydroxyiminoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 72994312) is N-[1-(2-amino-2-hydroxyiminoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[1-(2-amino-2-hydroxyiminoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for N-[1-(2-amino-2-hydroxyiminoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is NC(CN1C(=O)C(NC(=O)c2cc3cc(Cl)ncc3[nH]2)Cc2ccccc21)=NO.
What is the InChIKey of N-[1-(2-amino-2-hydroxyiminoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is VCJQJZIQADQEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O3/c20-16-7-11-6-12(23-14(11)8-22-16)18(27)24-13-5-10-3-1-2-4-15(10)26(19(13)28)9-17(21)25-29/h1-4,6-8,13,23,29H,5,9H2,(H2,21,25)(H,24,27).
What are the key properties of N-[1-(2-amino-2-hydroxyiminoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
N-[1-(2-amino-2-hydroxyiminoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 412.84 g/mol, XLogP of 1.65, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-amino-2-hydroxyiminoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 72994312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).