4-[3-[(6S)-6-[[3-(dimethylamino)-3-methylazetidin-1-yl]methyl]-5-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]-3-ethylphenol

C31H41N7O — CID 146422490

About 4-[3-[(6S)-6-[[3-(dimethylamino)-3-methylazetidin-1-yl]methyl]-5-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]-3-ethylphenol

4-[3-[(6S)-6-[[3-(dimethylamino)-3-methylazetidin-1-yl]methyl]-5-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]-3-ethylphenol (PubChem CID 146422490) has the molecular formula C31H41N7O and a molecular weight of 527.72 g/mol. Its IUPAC name is 4-[3-[(6S)-6-[[3-(dimethylamino)-3-methylazetidin-1-yl]methyl]-5-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]-3-ethylphenol.

Molecular Properties

• Compound Name: 4-[3-[(6S)-6-[[3-(dimethylamino)-3-methylazetidin-1-yl]methyl]-5-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]-3-ethylphenol
• PubChem CID: 146422490
• Molecular Formula: C31H41N7O
• Molecular Weight: 527.72 g/mol
• Exact Mass: 527.34
• IUPAC Name: 4-[3-[(6S)-6-[[3-(dimethylamino)-3-methylazetidin-1-yl]methyl]-5-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]-3-ethylphenol
• SMILES: CCCN1Cc2[nH]c(-c3n[nH]c4cc(-c5ccc(O)cc5CC)ccc34)nc2C[C@H]1CN1CC(C)(N(C)C)C1
• InChI: InChI=1S/C31H41N7O/c1-6-12-38-17-28-27(15-22(38)16-37-18-31(3,19-37)36(4)5)32-30(33-28)29-25-10-8-21(14-26(25)34-35-29)24-11-9-23(39)13-20(24)7-2/h8-11,13-14,22,39H,6-7,12,15-19H2,1-5H3,(H,32,33)(H,34,35)/t22-/m0/s1
• InChIKey: INOZCWYXOMXHGK-QFIPXVFZSA-N
• XLogP: 4.66
• TPSA: 87.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.72
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(6S)-6-[[3-(dimethylamino)-3-methylazetidin-1-yl]methyl]-5-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]-3-ethylphenol?

The IUPAC name of 4-[3-[(6S)-6-[[3-(dimethylamino)-3-methylazetidin-1-yl]methyl]-5-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]-3-ethylphenol (CID 146422490) is 4-[3-[(6S)-6-[[3-(dimethylamino)-3-methylazetidin-1-yl]methyl]-5-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]-3-ethylphenol.

What is the SMILES notation for 4-[3-[(6S)-6-[[3-(dimethylamino)-3-methylazetidin-1-yl]methyl]-5-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]-3-ethylphenol?

The canonical SMILES for 4-[3-[(6S)-6-[[3-(dimethylamino)-3-methylazetidin-1-yl]methyl]-5-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]-3-ethylphenol is CCCN1Cc2[nH]c(-c3n[nH]c4cc(-c5ccc(O)cc5CC)ccc34)nc2C[C@H]1CN1CC(C)(N(C)C)C1.

What is the InChIKey of 4-[3-[(6S)-6-[[3-(dimethylamino)-3-methylazetidin-1-yl]methyl]-5-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]-3-ethylphenol?

The InChIKey is INOZCWYXOMXHGK-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H41N7O/c1-6-12-38-17-28-27(15-22(38)16-37-18-31(3,19-37)36(4)5)32-30(33-28)29-25-10-8-21(14-26(25)34-35-29)24-11-9-23(39)13-20(24)7-2/h8-11,13-14,22,39H,6-7,12,15-19H2,1-5H3,(H,32,33)(H,34,35)/t22-/m0/s1.

What are the key properties of 4-[3-[(6S)-6-[[3-(dimethylamino)-3-methylazetidin-1-yl]methyl]-5-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]-3-ethylphenol?

4-[3-[(6S)-6-[[3-(dimethylamino)-3-methylazetidin-1-yl]methyl]-5-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]-3-ethylphenol has a molecular weight of 527.72 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(6S)-6-[[3-(dimethylamino)-3-methylazetidin-1-yl]methyl]-5-propyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]-3-ethylphenol is sourced from PubChem (CID 146422490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).