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

C44H49N5O5 — CID 131972006

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

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-phenylmethoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 131972006) has the molecular formula C44H49N5O5 and a molecular weight of 727.91 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-phenylmethoxybenzoyl)amino]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-[(4-phenylmethoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 131972006
• Molecular Formula: C44H49N5O5
• Molecular Weight: 727.91 g/mol
• Exact Mass: 727.37
• IUPAC Name: N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-phenylmethoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccc(OCc4ccccc4)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
• InChI: InChI=1S/C44H49N5O5/c1-4-6-23-47(24-7-5-2)44(53)40-25-31(3)49(46-40)41-22-19-36(27-39(41)43(52)48-28-35-16-12-11-15-34(35)26-37(48)29-50)45-42(51)33-17-20-38(21-18-33)54-30-32-13-9-8-10-14-32/h8-22,25,27,37,50H,4-7,23-24,26,28-30H2,1-3H3,(H,45,51)/t37-/m0/s1
• InChIKey: DCYNQXLTMKUQFQ-QNGWXLTQSA-N
• XLogP: 7.61
• TPSA: 117.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.91
LogP ≤ 5	7.61
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-[(4-phenylmethoxybenzoyl)amino]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-[(4-phenylmethoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 131972006) is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-phenylmethoxybenzoyl)amino]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-[(4-phenylmethoxybenzoyl)amino]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-[(4-phenylmethoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3ccc(OCc4ccccc4)cc3)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-[(4-phenylmethoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is DCYNQXLTMKUQFQ-QNGWXLTQSA-N. The full InChI is InChI=1S/C44H49N5O5/c1-4-6-23-47(24-7-5-2)44(53)40-25-31(3)49(46-40)41-22-19-36(27-39(41)43(52)48-28-35-16-12-11-15-34(35)26-37(48)29-50)45-42(51)33-17-20-38(21-18-33)54-30-32-13-9-8-10-14-32/h8-22,25,27,37,50H,4-7,23-24,26,28-30H2,1-3H3,(H,45,51)/t37-/m0/s1.

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

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-phenylmethoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 727.91 g/mol, XLogP of 7.61, 15 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-[(4-phenylmethoxybenzoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 131972006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).