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

C39H46ClN5O5 — CID 71612343

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

N,N-dibutyl-1-[4-[[2-(4-chloro-3-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71612343) has the molecular formula C39H46ClN5O5 and a molecular weight of 700.28 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[[2-(4-chloro-3-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[4-[[2-(4-chloro-3-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 71612343
• Molecular Formula: C39H46ClN5O5
• Molecular Weight: 700.28 g/mol
• Exact Mass: 699.32
• IUPAC Name: N,N-dibutyl-1-[4-[[2-(4-chloro-3-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccc(Cl)c(OC)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
• InChI: InChI=1S/C39H46ClN5O5/c1-5-7-17-43(18-8-6-2)39(49)34-19-26(3)45(42-34)35-16-14-30(41-37(47)21-27-13-15-33(40)36(20-27)50-4)23-32(35)38(48)44-24-29-12-10-9-11-28(29)22-31(44)25-46/h9-16,19-20,23,31,46H,5-8,17-18,21-22,24-25H2,1-4H3,(H,41,47)/t31-/m0/s1
• InChIKey: XROXNWUNUIFNJL-HKBQPEDESA-N
• XLogP: 6.63
• TPSA: 117.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.28
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[[2-(4-chloro-3-methoxyphenyl)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-(4-chloro-3-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 71612343) is N,N-dibutyl-1-[4-[[2-(4-chloro-3-methoxyphenyl)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-(4-chloro-3-methoxyphenyl)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-(4-chloro-3-methoxyphenyl)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)Cc3ccc(Cl)c(OC)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.

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

The InChIKey is XROXNWUNUIFNJL-HKBQPEDESA-N. The full InChI is InChI=1S/C39H46ClN5O5/c1-5-7-17-43(18-8-6-2)39(49)34-19-26(3)45(42-34)35-16-14-30(41-37(47)21-27-13-15-33(40)36(20-27)50-4)23-32(35)38(48)44-24-29-12-10-9-11-28(29)22-31(44)25-46/h9-16,19-20,23,31,46H,5-8,17-18,21-22,24-25H2,1-4H3,(H,41,47)/t31-/m0/s1.

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

N,N-dibutyl-1-[4-[[2-(4-chloro-3-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 700.28 g/mol, XLogP of 6.63, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1-[4-[[2-(4-chloro-3-methoxyphenyl)acetyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71612343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).