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

C39H46N6O4 — CID 131976573

IUPAC1-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-[[(3S)-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)cc2CN2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H46N6O4/c1-4-6-18-43(19-7-5-2)39(48)35-20-27(3)45(41-35)36-17-16-31(40-38(47)23-34-33-14-10-11-15-37(33)49-42-34)21-30(36)25-44-24-29-13-9-8-12-28(29)22-32(44)26-46/h8-17,20-21,32,46H,4-7,18-19,22-26H2,1-3H3,(H,40,47)/t32-/m0/s1
InChIKeyIEUYDTUNOLPKST-YTTGMZPUSA-N
MW662.84 g/mol
LogP6.46
Rot. Bonds14

About 1-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-[[(3S)-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-[[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide (PubChem CID 131976573) has the molecular formula C39H46N6O4 and a molecular weight of 662.84 g/mol. Its IUPAC name is 1-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-[[(3S)-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-[[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
PubChem CID131976573
Molecular FormulaC39H46N6O4
Molecular Weight662.84 g/mol
Exact Mass662.36
IUPAC Name1-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-[[(3S)-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)cc2CN2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H46N6O4/c1-4-6-18-43(19-7-5-2)39(48)35-20-27(3)45(41-35)36-17-16-31(40-38(47)23-34-33-14-10-11-15-37(33)49-42-34)21-30(36)25-44-24-29-13-9-8-12-28(29)22-32(44)26-46/h8-17,20-21,32,46H,4-7,18-19,22-26H2,1-3H3,(H,40,47)/t32-/m0/s1
InChIKeyIEUYDTUNOLPKST-YTTGMZPUSA-N
XLogP6.46
TPSA116.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.84
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-[[(3S)-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-[[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide (CID 131976573) is 1-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-[[(3S)-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-[[(3S)-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-[[(3S)-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)cc2CN2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of 1-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-[[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide?
The InChIKey is IEUYDTUNOLPKST-YTTGMZPUSA-N. The full InChI is InChI=1S/C39H46N6O4/c1-4-6-18-43(19-7-5-2)39(48)35-20-27(3)45(41-35)36-17-16-31(40-38(47)23-34-33-14-10-11-15-37(33)49-42-34)21-30(36)25-44-24-29-13-9-8-12-28(29)22-32(44)26-46/h8-17,20-21,32,46H,4-7,18-19,22-26H2,1-3H3,(H,40,47)/t32-/m0/s1.
What are the key properties of 1-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-[[(3S)-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-[[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide has a molecular weight of 662.84 g/mol, XLogP of 6.46, 14 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)acetyl]amino]-2-[[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 131976573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).