N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

C39H45N7O4 — CID 131972008

IUPACN-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cn4cc(C)ccc4n3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H45N7O4/c1-5-7-17-43(18-8-6-2)39(50)33-19-27(4)46(42-33)35-15-14-30(40-37(48)34-24-44-22-26(3)13-16-36(44)41-34)21-32(35)38(49)45-23-29-12-10-9-11-28(29)20-31(45)25-47/h9-16,19,21-22,24,31,47H,5-8,17-18,20,23,25H2,1-4H3,(H,40,48)/t31-/m0/s1
InChIKeyFKLWRHOJCXPDCX-HKBQPEDESA-N
MW675.83 g/mol
LogP5.99
Rot. Bonds12

About N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 131972008) has the molecular formula C39H45N7O4 and a molecular weight of 675.83 g/mol. Its IUPAC name is N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
PubChem CID131972008
Molecular FormulaC39H45N7O4
Molecular Weight675.83 g/mol
Exact Mass675.35
IUPAC NameN-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cn4cc(C)ccc4n3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H45N7O4/c1-5-7-17-43(18-8-6-2)39(50)33-19-27(4)46(42-33)35-15-14-30(40-37(48)34-24-44-22-26(3)13-16-36(44)41-34)21-32(35)38(49)45-23-29-12-10-9-11-28(29)20-31(45)25-47/h9-16,19,21-22,24,31,47H,5-8,17-18,20,23,25H2,1-4H3,(H,40,48)/t31-/m0/s1
InChIKeyFKLWRHOJCXPDCX-HKBQPEDESA-N
XLogP5.99
TPSA125.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.83
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide?
The IUPAC name of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide (CID 131972008) is N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide?
The canonical SMILES for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cn4cc(C)ccc4n3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide?
The InChIKey is FKLWRHOJCXPDCX-HKBQPEDESA-N. The full InChI is InChI=1S/C39H45N7O4/c1-5-7-17-43(18-8-6-2)39(50)33-19-27(4)46(42-33)35-15-14-30(40-37(48)34-24-44-22-26(3)13-16-36(44)41-34)21-32(35)38(49)45-23-29-12-10-9-11-28(29)20-31(45)25-47/h9-16,19,21-22,24,31,47H,5-8,17-18,20,23,25H2,1-4H3,(H,40,48)/t31-/m0/s1.
What are the key properties of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide?
N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 675.83 g/mol, XLogP of 5.99, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 131972008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).