4-[4-chloro-3-(dipropylamino)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-naphthalen-2-ylsulfonylbenzamide

C38H40ClN5O5S — CID 90123705

About 4-[4-chloro-3-(dipropylamino)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-naphthalen-2-ylsulfonylbenzamide

4-[4-chloro-3-(dipropylamino)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-naphthalen-2-ylsulfonylbenzamide (PubChem CID 90123705) has the molecular formula C38H40ClN5O5S and a molecular weight of 714.29 g/mol. Its IUPAC name is 4-[4-chloro-3-(dipropylamino)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-naphthalen-2-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-chloro-3-(dipropylamino)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-naphthalen-2-ylsulfonylbenzamide
• PubChem CID: 90123705
• Molecular Formula: C38H40ClN5O5S
• Molecular Weight: 714.29 g/mol
• Exact Mass: 713.24
• IUPAC Name: 4-[4-chloro-3-(dipropylamino)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-naphthalen-2-ylsulfonylbenzamide
• SMILES: CCCN(CCC)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(C)c1Cl
• InChI: InChI=1S/C38H40ClN5O5S/c1-4-18-42(19-5-2)36-35(39)25(3)44(40-36)34-17-15-29(37(46)41-50(48,49)32-16-14-26-10-6-7-12-28(26)21-32)22-33(34)38(47)43-23-30-13-9-8-11-27(30)20-31(43)24-45/h6-17,21-22,31,45H,4-5,18-20,23-24H2,1-3H3,(H,41,46)/t31-/m0/s1
• InChIKey: OFEILJCVDAMANO-HKBQPEDESA-N
• XLogP: 6.29
• TPSA: 124.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.29
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(dipropylamino)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-naphthalen-2-ylsulfonylbenzamide?

The IUPAC name of 4-[4-chloro-3-(dipropylamino)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-naphthalen-2-ylsulfonylbenzamide (CID 90123705) is 4-[4-chloro-3-(dipropylamino)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-naphthalen-2-ylsulfonylbenzamide.

What is the SMILES notation for 4-[4-chloro-3-(dipropylamino)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-naphthalen-2-ylsulfonylbenzamide?

The canonical SMILES for 4-[4-chloro-3-(dipropylamino)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-naphthalen-2-ylsulfonylbenzamide is CCCN(CCC)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(C)c1Cl.

What is the InChIKey of 4-[4-chloro-3-(dipropylamino)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-naphthalen-2-ylsulfonylbenzamide?

The InChIKey is OFEILJCVDAMANO-HKBQPEDESA-N. The full InChI is InChI=1S/C38H40ClN5O5S/c1-4-18-42(19-5-2)36-35(39)25(3)44(40-36)34-17-15-29(37(46)41-50(48,49)32-16-14-26-10-6-7-12-28(26)21-32)22-33(34)38(47)43-23-30-13-9-8-11-27(30)20-31(43)24-45/h6-17,21-22,31,45H,4-5,18-20,23-24H2,1-3H3,(H,41,46)/t31-/m0/s1.

What are the key properties of 4-[4-chloro-3-(dipropylamino)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-naphthalen-2-ylsulfonylbenzamide?

4-[4-chloro-3-(dipropylamino)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-naphthalen-2-ylsulfonylbenzamide has a molecular weight of 714.29 g/mol, XLogP of 6.29, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-chloro-3-(dipropylamino)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-naphthalen-2-ylsulfonylbenzamide is sourced from PubChem (CID 90123705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).