(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C27H29FN4O4 — CID 41008588

About (1S)-1-(4-fluorophenyl)-6,7-dimethoxy-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 41008588) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-6,7-dimethoxy-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: (1S)-1-(4-fluorophenyl)-6,7-dimethoxy-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 41008588
• Molecular Formula: C27H29FN4O4
• Molecular Weight: 492.55 g/mol
• Exact Mass: 492.22
• IUPAC Name: (1S)-1-(4-fluorophenyl)-6,7-dimethoxy-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: COc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N(C(=O)NCCC(=O)NCc1ccccn1)CC2
• InChI: InChI=1S/C27H29FN4O4/c1-35-23-15-19-11-14-32(26(22(19)16-24(23)36-2)18-6-8-20(28)9-7-18)27(34)30-13-10-25(33)31-17-21-5-3-4-12-29-21/h3-9,12,15-16,26H,10-11,13-14,17H2,1-2H3,(H,30,34)(H,31,33)/t26-/m0/s1
• InChIKey: UQNGNEVSWIPIKS-SANMLTNESA-N
• XLogP: 3.60
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-fluorophenyl)-6,7-dimethoxy-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The IUPAC name of (1S)-1-(4-fluorophenyl)-6,7-dimethoxy-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 41008588) is (1S)-1-(4-fluorophenyl)-6,7-dimethoxy-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

What is the SMILES notation for (1S)-1-(4-fluorophenyl)-6,7-dimethoxy-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The canonical SMILES for (1S)-1-(4-fluorophenyl)-6,7-dimethoxy-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N(C(=O)NCCC(=O)NCc1ccccn1)CC2.

What is the InChIKey of (1S)-1-(4-fluorophenyl)-6,7-dimethoxy-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The InChIKey is UQNGNEVSWIPIKS-SANMLTNESA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-35-23-15-19-11-14-32(26(22(19)16-24(23)36-2)18-6-8-20(28)9-7-18)27(34)30-13-10-25(33)31-17-21-5-3-4-12-29-21/h3-9,12,15-16,26H,10-11,13-14,17H2,1-2H3,(H,30,34)(H,31,33)/t26-/m0/s1.

What are the key properties of (1S)-1-(4-fluorophenyl)-6,7-dimethoxy-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 492.55 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(4-fluorophenyl)-6,7-dimethoxy-N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 41008588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).