2-[2-[(3-chlorophenyl)methyl]imidazo[1,2-a]pyridine-7-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

C25H20ClN3O3 — CID 178019057

IUPAC2-[2-[(3-chlorophenyl)methyl]imidazo[1,2-a]pyridine-7-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCN(C(=O)c1ccn3cc(Cc4cccc(Cl)c4)nc3c1)C2
InChIInChI=1S/C25H20ClN3O3/c26-21-3-1-2-16(10-21)11-22-15-28-8-7-18(13-23(28)27-22)24(30)29-9-6-17-12-19(25(31)32)4-5-20(17)14-29/h1-5,7-8,10,12-13,15H,6,9,11,14H2,(H,31,32)
InChIKeyDTKAVDAPBKYSOH-UHFFFAOYSA-N
MW445.91 g/mol
LogP4.48
Rot. Bonds4

About 2-[2-[(3-chlorophenyl)methyl]imidazo[1,2-a]pyridine-7-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

2-[2-[(3-chlorophenyl)methyl]imidazo[1,2-a]pyridine-7-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (PubChem CID 178019057) has the molecular formula C25H20ClN3O3 and a molecular weight of 445.91 g/mol. Its IUPAC name is 2-[2-[(3-chlorophenyl)methyl]imidazo[1,2-a]pyridine-7-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(3-chlorophenyl)methyl]imidazo[1,2-a]pyridine-7-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
PubChem CID178019057
Molecular FormulaC25H20ClN3O3
Molecular Weight445.91 g/mol
Exact Mass445.12
IUPAC Name2-[2-[(3-chlorophenyl)methyl]imidazo[1,2-a]pyridine-7-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCN(C(=O)c1ccn3cc(Cc4cccc(Cl)c4)nc3c1)C2
InChIInChI=1S/C25H20ClN3O3/c26-21-3-1-2-16(10-21)11-22-15-28-8-7-18(13-23(28)27-22)24(30)29-9-6-17-12-19(25(31)32)4-5-20(17)14-29/h1-5,7-8,10,12-13,15H,6,9,11,14H2,(H,31,32)
InChIKeyDTKAVDAPBKYSOH-UHFFFAOYSA-N
XLogP4.48
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-[(3-chlorophenyl)methyl]imidazo[1,2-a]pyridine-7-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid with MolForge

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Related Compounds

2-[(3-chlorophenyl)methyl]imidazo[1,2-a]pyridine-5-carboxylic acid
CID 117132642
4-[[[2-[(2-chlorophenyl)methyl]imidazo[1,2-a]pyridine-7-carbonyl]amino]methyl]benzoic acid
CID 178019129
2-[(3-methylphenyl)methyl]imidazo[1,2-a]pyridine-6-carboxylic acid
CID 82223479
(3-chlorophenyl)-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)methanone
CID 110647111
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
7-(3-chlorobenzoyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid
CID 110476741
2-[(3-hydroxyphenoxy)methyl]imidazo[1,2-a]pyridine-7-carboxylic acid
CID 117256445
3-[3-(2-methoxy-2-oxoethyl)benzoyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 167850286
2-(quinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 68580054
2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 68579752
(3-chlorophenyl)-(1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl)methanone
CID 112535736
1-[5-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-2,3-dihydroindol-1-yl]ethanone
CID 39441168

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chlorophenyl)methyl]imidazo[1,2-a]pyridine-7-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The IUPAC name of 2-[2-[(3-chlorophenyl)methyl]imidazo[1,2-a]pyridine-7-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (CID 178019057) is 2-[2-[(3-chlorophenyl)methyl]imidazo[1,2-a]pyridine-7-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.
What is the SMILES notation for 2-[2-[(3-chlorophenyl)methyl]imidazo[1,2-a]pyridine-7-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The canonical SMILES for 2-[2-[(3-chlorophenyl)methyl]imidazo[1,2-a]pyridine-7-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is O=C(O)c1ccc2c(c1)CCN(C(=O)c1ccn3cc(Cc4cccc(Cl)c4)nc3c1)C2.
What is the InChIKey of 2-[2-[(3-chlorophenyl)methyl]imidazo[1,2-a]pyridine-7-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The InChIKey is DTKAVDAPBKYSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O3/c26-21-3-1-2-16(10-21)11-22-15-28-8-7-18(13-23(28)27-22)24(30)29-9-6-17-12-19(25(31)32)4-5-20(17)14-29/h1-5,7-8,10,12-13,15H,6,9,11,14H2,(H,31,32).
What are the key properties of 2-[2-[(3-chlorophenyl)methyl]imidazo[1,2-a]pyridine-7-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
2-[2-[(3-chlorophenyl)methyl]imidazo[1,2-a]pyridine-7-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid has a molecular weight of 445.91 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-chlorophenyl)methyl]imidazo[1,2-a]pyridine-7-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is sourced from PubChem (CID 178019057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).