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

C33H45N5O5S — CID 71582496

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

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(propan-2-ylsulfonylamino)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71582496) has the molecular formula C33H45N5O5S and a molecular weight of 623.82 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(propan-2-ylsulfonylamino)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(propan-2-ylsulfonylamino)phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 71582496
• Molecular Formula: C33H45N5O5S
• Molecular Weight: 623.82 g/mol
• Exact Mass: 623.31
• IUPAC Name: N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(propan-2-ylsulfonylamino)phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)(=O)C(C)C)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
• InChI: InChI=1S/C33H45N5O5S/c1-6-8-16-36(17-9-7-2)33(41)30-18-24(5)38(34-30)31-15-14-27(35-44(42,43)23(3)4)20-29(31)32(40)37-21-26-13-11-10-12-25(26)19-28(37)22-39/h10-15,18,20,23,28,35,39H,6-9,16-17,19,21-22H2,1-5H3/t28-/m0/s1
• InChIKey: OUDSNWJUDRFDMN-NDEPHWFRSA-N
• XLogP: 4.93
• TPSA: 124.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.82
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(propan-2-ylsulfonylamino)phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(propan-2-ylsulfonylamino)phenyl]-5-methylpyrazole-3-carboxamide (CID 71582496) is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(propan-2-ylsulfonylamino)phenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(propan-2-ylsulfonylamino)phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(propan-2-ylsulfonylamino)phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NS(=O)(=O)C(C)C)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.

What is the InChIKey of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(propan-2-ylsulfonylamino)phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is OUDSNWJUDRFDMN-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H45N5O5S/c1-6-8-16-36(17-9-7-2)33(41)30-18-24(5)38(34-30)31-15-14-27(35-44(42,43)23(3)4)20-29(31)32(40)37-21-26-13-11-10-12-25(26)19-28(37)22-39/h10-15,18,20,23,28,35,39H,6-9,16-17,19,21-22H2,1-5H3/t28-/m0/s1.

What are the key properties of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(propan-2-ylsulfonylamino)phenyl]-5-methylpyrazole-3-carboxamide?

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(propan-2-ylsulfonylamino)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 623.82 g/mol, XLogP of 4.93, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(propan-2-ylsulfonylamino)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71582496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).