1-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide

C39H46N6O5 — CID 123426008

IUPAC1-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3noc4ccccc34)cc2C(O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C39H46N6O5/c1-4-6-18-43(19-7-5-2)39(49)34-20-26(3)45(41-34)35-17-16-29(40-37(47)23-33-31-14-10-11-15-36(31)50-42-33)22-32(35)38(48)44-24-28-13-9-8-12-27(28)21-30(44)25-46/h8-17,20,22,30,38,46,48H,4-7,18-19,21,23-25H2,1-3H3,(H,40,47)
InChIKeyCJFDISQLRGWAND-UHFFFAOYSA-N
MW678.83 g/mol
LogP5.96
Rot. Bonds14

About 1-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide

1-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide (PubChem CID 123426008) has the molecular formula C39H46N6O5 and a molecular weight of 678.83 g/mol. Its IUPAC name is 1-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
PubChem CID123426008
Molecular FormulaC39H46N6O5
Molecular Weight678.83 g/mol
Exact Mass678.35
IUPAC Name1-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3noc4ccccc34)cc2C(O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C39H46N6O5/c1-4-6-18-43(19-7-5-2)39(49)34-20-26(3)45(41-34)35-17-16-29(40-37(47)23-33-31-14-10-11-15-36(31)50-42-33)22-32(35)38(48)44-24-28-13-9-8-12-27(28)21-30(44)25-46/h8-17,20,22,30,38,46,48H,4-7,18-19,21,23-25H2,1-3H3,(H,40,47)
InChIKeyCJFDISQLRGWAND-UHFFFAOYSA-N
XLogP5.96
TPSA136.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.83
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]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-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)phenyl]-3-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-7-one
CID 23646164
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)sulfinylamino]phenyl]-5-methylpyrazole-3-carboxamide
CID 117957623
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-[(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)-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-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 71612181
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
1-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
CID 78132657

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?
The IUPAC name of 1-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide (CID 123426008) is 1-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3noc4ccccc34)cc2C(O)N2Cc3ccccc3CC2CO)n1.
What is the InChIKey of 1-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?
The InChIKey is CJFDISQLRGWAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N6O5/c1-4-6-18-43(19-7-5-2)39(49)34-20-26(3)45(41-34)35-17-16-29(40-37(47)23-33-31-14-10-11-15-36(31)50-42-33)22-32(35)38(48)44-24-28-13-9-8-12-27(28)21-30(44)25-46/h8-17,20,22,30,38,46,48H,4-7,18-19,21,23-25H2,1-3H3,(H,40,47).
What are the key properties of 1-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?
1-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide has a molecular weight of 678.83 g/mol, XLogP of 5.96, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-[hydroxy-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 123426008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).