[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]methanone

C21H30N6O — CID 129333457

About [(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]methanone

[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]methanone (PubChem CID 129333457) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is [(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]methanone.

Molecular Properties

• Compound Name: [(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]methanone
• PubChem CID: 129333457
• Molecular Formula: C21H30N6O
• Molecular Weight: 382.51 g/mol
• Exact Mass: 382.25
• IUPAC Name: [(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]methanone
• SMILES: CN(C)c1ccc(N[C@@H]2CCCN(C(=O)[C@H]3CCc4cn[nH]c4C3)CC2)cn1
• InChI: InChI=1S/C21H30N6O/c1-26(2)20-8-7-18(14-22-20)24-17-4-3-10-27(11-9-17)21(28)15-5-6-16-13-23-25-19(16)12-15/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,23,25)/t15-,17+/m0/s1
• InChIKey: FRYQFSBUNRUYAS-DOTOQJQBSA-N
• XLogP: 2.47
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.51
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]methanone?

The IUPAC name of [(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]methanone (CID 129333457) is [(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]methanone.

What is the SMILES notation for [(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]methanone?

The canonical SMILES for [(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]methanone is CN(C)c1ccc(N[C@@H]2CCCN(C(=O)[C@H]3CCc4cn[nH]c4C3)CC2)cn1.

What is the InChIKey of [(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]methanone?

The InChIKey is FRYQFSBUNRUYAS-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H30N6O/c1-26(2)20-8-7-18(14-22-20)24-17-4-3-10-27(11-9-17)21(28)15-5-6-16-13-23-25-19(16)12-15/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,23,25)/t15-,17+/m0/s1.

What are the key properties of [(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]methanone?

[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]methanone has a molecular weight of 382.51 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]methanone is sourced from PubChem (CID 129333457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).