N,N-dibutyl-1-[4-[[2-(2-cyanophenoxy)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

C39H44N6O5 — CID 71611404

IUPACN,N-dibutyl-1-[4-[[2-(2-cyanophenoxy)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)COc3ccccc3C#N)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H44N6O5/c1-4-6-18-43(19-7-5-2)39(49)34-20-27(3)45(42-34)35-17-16-31(41-37(47)26-50-36-15-11-10-13-29(36)23-40)22-33(35)38(48)44-24-30-14-9-8-12-28(30)21-32(44)25-46/h8-17,20,22,32,46H,4-7,18-19,21,24-26H2,1-3H3,(H,41,47)/t32-/m0/s1
InChIKeyOYDIECCQLLGKRL-YTTGMZPUSA-N
MW676.82 g/mol
LogP5.67
Rot. Bonds14

About N,N-dibutyl-1-[4-[[2-(2-cyanophenoxy)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[4-[[2-(2-cyanophenoxy)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71611404) has the molecular formula C39H44N6O5 and a molecular weight of 676.82 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[[2-(2-cyanophenoxy)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[4-[[2-(2-cyanophenoxy)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID71611404
Molecular FormulaC39H44N6O5
Molecular Weight676.82 g/mol
Exact Mass676.34
IUPAC NameN,N-dibutyl-1-[4-[[2-(2-cyanophenoxy)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)COc3ccccc3C#N)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H44N6O5/c1-4-6-18-43(19-7-5-2)39(49)34-20-27(3)45(42-34)35-17-16-31(41-37(47)26-50-36-15-11-10-13-29(36)23-40)22-33(35)38(48)44-24-30-14-9-8-12-28(30)21-32(44)25-46/h8-17,20,22,32,46H,4-7,18-19,21,24-26H2,1-3H3,(H,41,47)/t32-/m0/s1
InChIKeyOYDIECCQLLGKRL-YTTGMZPUSA-N
XLogP5.67
TPSA140.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.82
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N,N-dibutyl-1-[4-[[2-(2-cyanophenoxy)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[[2-(2-cyanophenoxy)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[4-[[2-(2-cyanophenoxy)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 71611404) is N,N-dibutyl-1-[4-[[2-(2-cyanophenoxy)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[4-[[2-(2-cyanophenoxy)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[4-[[2-(2-cyanophenoxy)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)COc3ccccc3C#N)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[4-[[2-(2-cyanophenoxy)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is OYDIECCQLLGKRL-YTTGMZPUSA-N. The full InChI is InChI=1S/C39H44N6O5/c1-4-6-18-43(19-7-5-2)39(49)34-20-27(3)45(42-34)35-17-16-31(41-37(47)26-50-36-15-11-10-13-29(36)23-40)22-33(35)38(48)44-24-30-14-9-8-12-28(30)21-32(44)25-46/h8-17,20,22,32,46H,4-7,18-19,21,24-26H2,1-3H3,(H,41,47)/t32-/m0/s1.
What are the key properties of N,N-dibutyl-1-[4-[[2-(2-cyanophenoxy)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[4-[[2-(2-cyanophenoxy)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 676.82 g/mol, XLogP of 5.67, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[4-[[2-(2-cyanophenoxy)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71611404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).