2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide

C39H43N7OS — CID 167519728

About 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide

2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 167519728) has the molecular formula C39H43N7OS and a molecular weight of 657.89 g/mol. Its IUPAC name is 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

• Compound Name: 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
• PubChem CID: 167519728
• Molecular Formula: C39H43N7OS
• Molecular Weight: 657.89 g/mol
• Exact Mass: 657.32
• IUPAC Name: 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
• SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6cccnc6s5)c4C3)nc2C(C)C)cnn1CC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C39H43N7OS/c1-23(2)35-29(31-20-41-46(24(31)3)22-39-17-25-14-26(18-39)16-27(15-25)19-39)9-10-34(43-35)45-13-11-28-6-4-7-30(32(28)21-45)36(47)44-38-42-33-8-5-12-40-37(33)48-38/h4-10,12,20,23,25-27H,11,13-19,21-22H2,1-3H3,(H,42,44,47)
• InChIKey: DDVPMYSUFPRAIJ-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.89
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The IUPAC name of 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 167519728) is 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide.

What is the SMILES notation for 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The canonical SMILES for 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6cccnc6s5)c4C3)nc2C(C)C)cnn1CC12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The InChIKey is DDVPMYSUFPRAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N7OS/c1-23(2)35-29(31-20-41-46(24(31)3)22-39-17-25-14-26(18-39)16-27(15-25)19-39)9-10-34(43-35)45-13-11-28-6-4-7-30(32(28)21-45)36(47)44-38-42-33-8-5-12-40-37(33)48-38/h4-10,12,20,23,25-27H,11,13-19,21-22H2,1-3H3,(H,42,44,47).

What are the key properties of 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 657.89 g/mol, XLogP of 8.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 167519728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).