6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[hydroxy-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide

C38H44ClN7O4 — CID 131976659

IUPAC6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[hydroxy-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cn4cc(Cl)ccc4n3)cc2C(O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C38H44ClN7O4/c1-4-6-16-43(17-7-5-2)38(50)32-18-25(3)46(42-32)34-14-13-29(40-36(48)33-23-44-22-28(39)12-15-35(44)41-33)20-31(34)37(49)45-21-27-11-9-8-10-26(27)19-30(45)24-47/h8-15,18,20,22-23,30,37,47,49H,4-7,16-17,19,21,24H2,1-3H3,(H,40,48)/t30-,37?/m0/s1
InChIKeyPALFVUSUGHCJGU-RFPXNCDYSA-N
MW698.27 g/mol
LogP6.19
Rot. Bonds13

About 6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[hydroxy-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide

6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[hydroxy-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 131976659) has the molecular formula C38H44ClN7O4 and a molecular weight of 698.27 g/mol. Its IUPAC name is 6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[hydroxy-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[hydroxy-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide
PubChem CID131976659
Molecular FormulaC38H44ClN7O4
Molecular Weight698.27 g/mol
Exact Mass697.31
IUPAC Name6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[hydroxy-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cn4cc(Cl)ccc4n3)cc2C(O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C38H44ClN7O4/c1-4-6-16-43(17-7-5-2)38(50)32-18-25(3)46(42-32)34-14-13-29(40-36(48)33-23-44-22-28(39)12-15-35(44)41-33)20-31(34)37(49)45-21-27-11-9-8-10-26(27)19-30(45)24-47/h8-15,18,20,22-23,30,37,47,49H,4-7,16-17,19,21,24H2,1-3H3,(H,40,48)/t30-,37?/m0/s1
InChIKeyPALFVUSUGHCJGU-RFPXNCDYSA-N
XLogP6.19
TPSA128.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.27
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[hydroxy-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[hydroxy-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide?
The IUPAC name of 6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[hydroxy-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide (CID 131976659) is 6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[hydroxy-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[hydroxy-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide?
The canonical SMILES for 6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[hydroxy-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cn4cc(Cl)ccc4n3)cc2C(O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of 6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[hydroxy-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide?
The InChIKey is PALFVUSUGHCJGU-RFPXNCDYSA-N. The full InChI is InChI=1S/C38H44ClN7O4/c1-4-6-16-43(17-7-5-2)38(50)32-18-25(3)46(42-32)34-14-13-29(40-36(48)33-23-44-22-28(39)12-15-35(44)41-33)20-31(34)37(49)45-21-27-11-9-8-10-26(27)19-30(45)24-47/h8-15,18,20,22-23,30,37,47,49H,4-7,16-17,19,21,24H2,1-3H3,(H,40,48)/t30-,37?/m0/s1.
What are the key properties of 6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[hydroxy-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide?
6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[hydroxy-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 698.27 g/mol, XLogP of 6.19, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[hydroxy-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 131976659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).