(3S)-2-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C24H27N5O2 — CID 55941287

About (3S)-2-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 55941287) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is (3S)-2-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 55941287
• Molecular Formula: C24H27N5O2
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.22
• IUPAC Name: (3S)-2-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: Cc1nn(-c2ccccc2)c(C)c1NC(=O)CCN1Cc2ccccc2C[C@H]1C(N)=O
• InChI: InChI=1S/C24H27N5O2/c1-16-23(17(2)29(27-16)20-10-4-3-5-11-20)26-22(30)12-13-28-15-19-9-7-6-8-18(19)14-21(28)24(25)31/h3-11,21H,12-15H2,1-2H3,(H2,25,31)(H,26,30)/t21-/m0/s1
• InChIKey: AONXZYODOGKFBL-NRFANRHFSA-N
• XLogP: 2.73
• TPSA: 93.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-2-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 55941287) is (3S)-2-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-2-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-2-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1nn(-c2ccccc2)c(C)c1NC(=O)CCN1Cc2ccccc2C[C@H]1C(N)=O.

What is the InChIKey of (3S)-2-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is AONXZYODOGKFBL-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-16-23(17(2)29(27-16)20-10-4-3-5-11-20)26-22(30)12-13-28-15-19-9-7-6-8-18(19)14-21(28)24(25)31/h3-11,21H,12-15H2,1-2H3,(H2,25,31)(H,26,30)/t21-/m0/s1.

What are the key properties of (3S)-2-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-2-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 55941287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).