6-[2-[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-4-yl]-2-oxoethyl]-3,4-dihydro-1H-quinolin-2-one

C29H26ClFN8O3 — CID 147365576

IUPAC6-[2-[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-4-yl]-2-oxoethyl]-3,4-dihydro-1H-quinolin-2-one
SMILESCc1nn(C)c2c1C(C(=O)Cc1ccc3c(c1)CCC(=O)N3)N(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)CC2
InChIInChI=1S/C29H26ClFN8O3/c1-16-27-23(37(2)34-16)11-12-38(29(27)24(40)14-17-3-7-21-18(13-17)4-9-25(41)33-21)26(42)10-5-19-22(39-15-32-35-36-39)8-6-20(30)28(19)31/h3,5-8,10,13,15,29H,4,9,11-12,14H2,1-2H3,(H,33,41)/b10-5+
InChIKeyDICDBWZQCWLLGP-BJMVGYQFSA-N
MW589.03 g/mol
LogP3.33
Rot. Bonds6

About 6-[2-[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-4-yl]-2-oxoethyl]-3,4-dihydro-1H-quinolin-2-one

6-[2-[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-4-yl]-2-oxoethyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 147365576) has the molecular formula C29H26ClFN8O3 and a molecular weight of 589.03 g/mol. Its IUPAC name is 6-[2-[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-4-yl]-2-oxoethyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[2-[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-4-yl]-2-oxoethyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID147365576
Molecular FormulaC29H26ClFN8O3
Molecular Weight589.03 g/mol
Exact Mass588.18
IUPAC Name6-[2-[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-4-yl]-2-oxoethyl]-3,4-dihydro-1H-quinolin-2-one
SMILESCc1nn(C)c2c1C(C(=O)Cc1ccc3c(c1)CCC(=O)N3)N(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)CC2
InChIInChI=1S/C29H26ClFN8O3/c1-16-27-23(37(2)34-16)11-12-38(29(27)24(40)14-17-3-7-21-18(13-17)4-9-25(41)33-21)26(42)10-5-19-22(39-15-32-35-36-39)8-6-20(30)28(19)31/h3,5-8,10,13,15,29H,4,9,11-12,14H2,1-2H3,(H,33,41)/b10-5+
InChIKeyDICDBWZQCWLLGP-BJMVGYQFSA-N
XLogP3.33
TPSA127.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.03
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[2-[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-4-yl]-2-oxoethyl]-3,4-dihydro-1H-quinolin-2-one with MolForge

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Related Compounds

(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[1,3-dimethyl-4-[2-(4-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one
CID 158781861
tert-butyl 4-[2-[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-4-yl]-2-oxoethyl]benzoate
CID 147716443
4-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
CID 147322796
4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4,4-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid
CID 158092741
4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(piperidin-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
CID 159785417
4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4,4-dimethyl-5-(4-nitrophenyl)-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid
CID 152783869
tert-butyl 4-[[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoate
CID 118491609
4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 123771373
4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methyl-2-oxopiperazin-1-yl)-7-propan-2-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 171400012
4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-methylpyrazol-3-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 123819072
4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(dimethylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 123898621
ethyl 6-[2-[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-cyclohexylethoxy)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate
CID 162199823

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-4-yl]-2-oxoethyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[2-[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-4-yl]-2-oxoethyl]-3,4-dihydro-1H-quinolin-2-one (CID 147365576) is 6-[2-[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-4-yl]-2-oxoethyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[2-[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-4-yl]-2-oxoethyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[2-[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-4-yl]-2-oxoethyl]-3,4-dihydro-1H-quinolin-2-one is Cc1nn(C)c2c1C(C(=O)Cc1ccc3c(c1)CCC(=O)N3)N(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)CC2.
What is the InChIKey of 6-[2-[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-4-yl]-2-oxoethyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is DICDBWZQCWLLGP-BJMVGYQFSA-N. The full InChI is InChI=1S/C29H26ClFN8O3/c1-16-27-23(37(2)34-16)11-12-38(29(27)24(40)14-17-3-7-21-18(13-17)4-9-25(41)33-21)26(42)10-5-19-22(39-15-32-35-36-39)8-6-20(30)28(19)31/h3,5-8,10,13,15,29H,4,9,11-12,14H2,1-2H3,(H,33,41)/b10-5+.
What are the key properties of 6-[2-[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-4-yl]-2-oxoethyl]-3,4-dihydro-1H-quinolin-2-one?
6-[2-[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-4-yl]-2-oxoethyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 589.03 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-4-yl]-2-oxoethyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 147365576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).