2-[6-acetyl-5-[2-methyl-4-[2-[1-(2-oxopropyl)piperidin-4-yl]ethyl]phenyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide

C41H43N5O3S — CID 175623446

About 2-[6-acetyl-5-[2-methyl-4-[2-[1-(2-oxopropyl)piperidin-4-yl]ethyl]phenyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide

2-[6-acetyl-5-[2-methyl-4-[2-[1-(2-oxopropyl)piperidin-4-yl]ethyl]phenyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 175623446) has the molecular formula C41H43N5O3S and a molecular weight of 685.89 g/mol. Its IUPAC name is 2-[6-acetyl-5-[2-methyl-4-[2-[1-(2-oxopropyl)piperidin-4-yl]ethyl]phenyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

• Compound Name: 2-[6-acetyl-5-[2-methyl-4-[2-[1-(2-oxopropyl)piperidin-4-yl]ethyl]phenyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
• PubChem CID: 175623446
• Molecular Formula: C41H43N5O3S
• Molecular Weight: 685.89 g/mol
• Exact Mass: 685.31
• IUPAC Name: 2-[6-acetyl-5-[2-methyl-4-[2-[1-(2-oxopropyl)piperidin-4-yl]ethyl]phenyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
• SMILES: CC(=O)CN1CCC(CCc2ccc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(C)=O)c(C)c2)CC1
• InChI: InChI=1S/C41H43N5O3S/c1-26-23-30(12-11-29-17-20-45(21-18-29)24-27(2)47)13-14-32(26)33-15-16-38(43-39(33)28(3)48)46-22-19-31-7-6-8-34(35(31)25-46)40(49)44-41-42-36-9-4-5-10-37(36)50-41/h4-10,13-16,23,29H,11-12,17-22,24-25H2,1-3H3,(H,42,44,49)
• InChIKey: VQVRORSIOFXDJG-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.89
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-acetyl-5-[2-methyl-4-[2-[1-(2-oxopropyl)piperidin-4-yl]ethyl]phenyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The IUPAC name of 2-[6-acetyl-5-[2-methyl-4-[2-[1-(2-oxopropyl)piperidin-4-yl]ethyl]phenyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 175623446) is 2-[6-acetyl-5-[2-methyl-4-[2-[1-(2-oxopropyl)piperidin-4-yl]ethyl]phenyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide.

What is the SMILES notation for 2-[6-acetyl-5-[2-methyl-4-[2-[1-(2-oxopropyl)piperidin-4-yl]ethyl]phenyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The canonical SMILES for 2-[6-acetyl-5-[2-methyl-4-[2-[1-(2-oxopropyl)piperidin-4-yl]ethyl]phenyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is CC(=O)CN1CCC(CCc2ccc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(C)=O)c(C)c2)CC1.

What is the InChIKey of 2-[6-acetyl-5-[2-methyl-4-[2-[1-(2-oxopropyl)piperidin-4-yl]ethyl]phenyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The InChIKey is VQVRORSIOFXDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N5O3S/c1-26-23-30(12-11-29-17-20-45(21-18-29)24-27(2)47)13-14-32(26)33-15-16-38(43-39(33)28(3)48)46-22-19-31-7-6-8-34(35(31)25-46)40(49)44-41-42-36-9-4-5-10-37(36)50-41/h4-10,13-16,23,29H,11-12,17-22,24-25H2,1-3H3,(H,42,44,49).

What are the key properties of 2-[6-acetyl-5-[2-methyl-4-[2-[1-(2-oxopropyl)piperidin-4-yl]ethyl]phenyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

2-[6-acetyl-5-[2-methyl-4-[2-[1-(2-oxopropyl)piperidin-4-yl]ethyl]phenyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 685.89 g/mol, XLogP of 7.92, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-acetyl-5-[2-methyl-4-[2-[1-(2-oxopropyl)piperidin-4-yl]ethyl]phenyl]-2-pyridinyl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 175623446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).