N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[ethoxy(methyl)phosphanyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

C41H49N6O2PS — CID 177047759

About N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[ethoxy(methyl)phosphanyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[ethoxy(methyl)phosphanyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 177047759) has the molecular formula C41H49N6O2PS and a molecular weight of 720.92 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[ethoxy(methyl)phosphanyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[ethoxy(methyl)phosphanyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
• PubChem CID: 177047759
• Molecular Formula: C41H49N6O2PS
• Molecular Weight: 720.92 g/mol
• Exact Mass: 720.34
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[ethoxy(methyl)phosphanyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
• SMILES: CCOP(C)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)ccc1-c1cnn(CC2(C)CC3CC(C)CC(C3)C2)c1C
• InChI: InChI=1S/C41H49N6O2PS/c1-6-49-50(5)39-32(33-23-42-47(27(33)3)25-41(4)21-28-18-26(2)19-29(20-28)22-41)14-15-37(44-39)46-17-16-30-10-9-11-31(34(30)24-46)38(48)45-40-43-35-12-7-8-13-36(35)51-40/h7-15,23,26,28-29H,6,16-22,24-25H2,1-5H3,(H,43,45,48)
• InChIKey: MSYYWQRLOBUKNM-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.92
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[ethoxy(methyl)phosphanyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[ethoxy(methyl)phosphanyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 177047759) is N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[ethoxy(methyl)phosphanyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[ethoxy(methyl)phosphanyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[ethoxy(methyl)phosphanyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is CCOP(C)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)ccc1-c1cnn(CC2(C)CC3CC(C)CC(C3)C2)c1C.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[ethoxy(methyl)phosphanyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The InChIKey is MSYYWQRLOBUKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N6O2PS/c1-6-49-50(5)39-32(33-23-42-47(27(33)3)25-41(4)21-28-18-26(2)19-29(20-28)22-41)14-15-37(44-39)46-17-16-30-10-9-11-31(34(30)24-46)38(48)45-40-43-35-12-7-8-13-36(35)51-40/h7-15,23,26,28-29H,6,16-22,24-25H2,1-5H3,(H,43,45,48).

What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[ethoxy(methyl)phosphanyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[ethoxy(methyl)phosphanyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 720.92 g/mol, XLogP of 9.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-2-[5-[1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[ethoxy(methyl)phosphanyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 177047759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).