(3S)-2-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C28H28N4O3 — CID 41157217

About (3S)-2-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 41157217) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is (3S)-2-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 41157217
• Molecular Formula: C28H28N4O3
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.22
• IUPAC Name: (3S)-2-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)cc1
• InChI: InChI=1S/C28H28N4O3/c1-35-23-13-11-20(12-14-23)25-16-24(19-7-3-2-4-8-19)30-32(25)27(33)18-31-17-22-10-6-5-9-21(22)15-26(31)28(29)34/h2-14,25-26H,15-18H2,1H3,(H2,29,34)/t25-,26-/m0/s1
• InChIKey: INNSIUDQSVDZIJ-UIOOFZCWSA-N
• XLogP: 3.29
• TPSA: 88.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-2-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 41157217) is (3S)-2-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-2-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-2-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)cc1.

What is the InChIKey of (3S)-2-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is INNSIUDQSVDZIJ-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-35-23-13-11-20(12-14-23)25-16-24(19-7-3-2-4-8-19)30-32(25)27(33)18-31-17-22-10-6-5-9-21(22)15-26(31)28(29)34/h2-14,25-26H,15-18H2,1H3,(H2,29,34)/t25-,26-/m0/s1.

What are the key properties of (3S)-2-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-2-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 41157217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).