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

C30H37ClN4O4 — CID 71617479

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

N,N-dibutyl-4-chloro-1-[4-hydroxy-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71617479) has the molecular formula C30H37ClN4O4 and a molecular weight of 553.10 g/mol. Its IUPAC name is N,N-dibutyl-4-chloro-1-[4-hydroxy-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-4-chloro-1-[4-hydroxy-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 71617479
• Molecular Formula: C30H37ClN4O4
• Molecular Weight: 553.10 g/mol
• Exact Mass: 552.25
• IUPAC Name: N,N-dibutyl-4-chloro-1-[4-hydroxy-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1nn(-c2ccc(O)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(C)c1Cl
• InChI: InChI=1S/C30H37ClN4O4/c1-4-6-14-33(15-7-5-2)30(39)28-27(31)20(3)35(32-28)26-13-12-24(37)17-25(26)29(38)34-18-22-11-9-8-10-21(22)16-23(34)19-36/h8-13,17,23,36-37H,4-7,14-16,18-19H2,1-3H3/t23-/m0/s1
• InChIKey: VVYIFCJSCFFROO-QHCPKHFHSA-N
• XLogP: 5.14
• TPSA: 98.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.10
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N,N-dibutyl-4-chloro-1-[4-hydroxy-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 71617479) is N,N-dibutyl-4-chloro-1-[4-hydroxy-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-4-chloro-1-[4-hydroxy-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N,N-dibutyl-4-chloro-1-[4-hydroxy-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1nn(-c2ccc(O)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(C)c1Cl.

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

The InChIKey is VVYIFCJSCFFROO-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H37ClN4O4/c1-4-6-14-33(15-7-5-2)30(39)28-27(31)20(3)35(32-28)26-13-12-24(37)17-25(26)29(38)34-18-22-11-9-8-10-21(22)16-23(34)19-36/h8-13,17,23,36-37H,4-7,14-16,18-19H2,1-3H3/t23-/m0/s1.

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

N,N-dibutyl-4-chloro-1-[4-hydroxy-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 553.10 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-4-chloro-1-[4-hydroxy-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71617479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).