1-[4-[2-(1,2-benzoxazol-3-yl)propanoylamino]-2-[(3R)-3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide

C39H44N6O5 — CID 147738928

IUPAC1-[4-[2-(1,2-benzoxazol-3-yl)propanoylamino]-2-[(3R)-3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(C)c3noc4ccccc34)cc2C(=O)N2Cc3ccccc3C[C@H]2O)n1
InChIInChI=1S/C39H44N6O5/c1-5-7-19-43(20-8-6-2)39(49)32-21-25(3)45(41-32)33-18-17-29(40-37(47)26(4)36-30-15-11-12-16-34(30)50-42-36)23-31(33)38(48)44-24-28-14-10-9-13-27(28)22-35(44)46/h9-18,21,23,26,35,46H,5-8,19-20,22,24H2,1-4H3,(H,40,47)/t26?,35-/m1/s1
InChIKeyGZXZDKGUKUIHOR-YVDQWUPKSA-N
MW676.82 g/mol
LogP6.62
Rot. Bonds12

About 1-[4-[2-(1,2-benzoxazol-3-yl)propanoylamino]-2-[(3R)-3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide

1-[4-[2-(1,2-benzoxazol-3-yl)propanoylamino]-2-[(3R)-3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide (PubChem CID 147738928) has the molecular formula C39H44N6O5 and a molecular weight of 676.82 g/mol. Its IUPAC name is 1-[4-[2-(1,2-benzoxazol-3-yl)propanoylamino]-2-[(3R)-3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-[2-(1,2-benzoxazol-3-yl)propanoylamino]-2-[(3R)-3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
PubChem CID147738928
Molecular FormulaC39H44N6O5
Molecular Weight676.82 g/mol
Exact Mass676.34
IUPAC Name1-[4-[2-(1,2-benzoxazol-3-yl)propanoylamino]-2-[(3R)-3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(C)c3noc4ccccc34)cc2C(=O)N2Cc3ccccc3C[C@H]2O)n1
InChIInChI=1S/C39H44N6O5/c1-5-7-19-43(20-8-6-2)39(49)32-21-25(3)45(41-32)33-18-17-29(40-37(47)26(4)36-30-15-11-12-16-34(30)50-42-36)23-31(33)38(48)44-24-28-14-10-9-13-27(28)22-35(44)46/h9-18,21,23,26,35,46H,5-8,19-20,22,24H2,1-4H3,(H,40,47)/t26?,35-/m1/s1
InChIKeyGZXZDKGUKUIHOR-YVDQWUPKSA-N
XLogP6.62
TPSA133.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.82
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[2-(1,2-benzoxazol-3-yl)propanoylamino]-2-[(3R)-3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide with MolForge

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Related Compounds

1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-{2-[(dimethylamino)methyl]phenyl}phenyl)-3-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-7-one
CID 22086973
1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-(2-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)phenyl]-3-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-7-one
CID 23646164
6-[4-[2-[(3-Hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-1-(3-methyl-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 22086930
1-(3-Amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[ethyl(3-hydroxypropyl)amino]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 71215618
1-(3-Amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]phenyl]-3-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 22086965
1-(3-Amino-1,2-benzoxazol-5-yl)-3-methyl-6-[4-[2-[(propan-2-ylamino)methyl]phenyl]phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 22086979
1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 59058810
1-(3-Amino-1,2-benzoxazol-5-yl)-6-[4-[2-(hydroxymethyl)phenyl]phenyl]-3-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 69744032
1-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
CID 71611117
N,N-dibutyl-1-[4-[3-(2,3-dihydro-1-benzofuran-3-yl)propanoylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 71611678
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 71611965
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]-5-methylpyrazole-3-carboxamide
CID 71612557

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1,2-benzoxazol-3-yl)propanoylamino]-2-[(3R)-3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?
The IUPAC name of 1-[4-[2-(1,2-benzoxazol-3-yl)propanoylamino]-2-[(3R)-3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide (CID 147738928) is 1-[4-[2-(1,2-benzoxazol-3-yl)propanoylamino]-2-[(3R)-3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[4-[2-(1,2-benzoxazol-3-yl)propanoylamino]-2-[(3R)-3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-[4-[2-(1,2-benzoxazol-3-yl)propanoylamino]-2-[(3R)-3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(C)c3noc4ccccc34)cc2C(=O)N2Cc3ccccc3C[C@H]2O)n1.
What is the InChIKey of 1-[4-[2-(1,2-benzoxazol-3-yl)propanoylamino]-2-[(3R)-3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?
The InChIKey is GZXZDKGUKUIHOR-YVDQWUPKSA-N. The full InChI is InChI=1S/C39H44N6O5/c1-5-7-19-43(20-8-6-2)39(49)32-21-25(3)45(41-32)33-18-17-29(40-37(47)26(4)36-30-15-11-12-16-34(30)50-42-36)23-31(33)38(48)44-24-28-14-10-9-13-27(28)22-35(44)46/h9-18,21,23,26,35,46H,5-8,19-20,22,24H2,1-4H3,(H,40,47)/t26?,35-/m1/s1.
What are the key properties of 1-[4-[2-(1,2-benzoxazol-3-yl)propanoylamino]-2-[(3R)-3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?
1-[4-[2-(1,2-benzoxazol-3-yl)propanoylamino]-2-[(3R)-3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide has a molecular weight of 676.82 g/mol, XLogP of 6.62, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1,2-benzoxazol-3-yl)propanoylamino]-2-[(3R)-3-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 147738928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).