[2-chloro-4-[5-(7-methyl-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-(4-methoxypiperidin-1-yl)methanone

C35H40ClN5O2 — CID 166137696

About [2-chloro-4-[5-(7-methyl-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-(4-methoxypiperidin-1-yl)methanone

[2-chloro-4-[5-(7-methyl-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-(4-methoxypiperidin-1-yl)methanone (PubChem CID 166137696) has the molecular formula C35H40ClN5O2 and a molecular weight of 598.19 g/mol. Its IUPAC name is [2-chloro-4-[5-(7-methyl-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-(4-methoxypiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [2-chloro-4-[5-(7-methyl-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-(4-methoxypiperidin-1-yl)methanone
• PubChem CID: 166137696
• Molecular Formula: C35H40ClN5O2
• Molecular Weight: 598.19 g/mol
• Exact Mass: 597.29
• IUPAC Name: [2-chloro-4-[5-(7-methyl-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-(4-methoxypiperidin-1-yl)methanone
• SMILES: COC1CCN(C(=O)c2ccc(-c3[nH]nc4ncc(-c5ccc6c(c5)CCC(C)(N5CCCC5)CC6)cc34)cc2Cl)CC1
• InChI: InChI=1S/C35H40ClN5O2/c1-35(41-15-3-4-16-41)13-9-23-5-6-24(19-25(23)10-14-35)27-20-30-32(38-39-33(30)37-22-27)26-7-8-29(31(36)21-26)34(42)40-17-11-28(43-2)12-18-40/h5-8,19-22,28H,3-4,9-18H2,1-2H3,(H,37,38,39)
• InChIKey: KECHLOPLALTYQV-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.19
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[5-(7-methyl-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-(4-methoxypiperidin-1-yl)methanone?

The IUPAC name of [2-chloro-4-[5-(7-methyl-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-(4-methoxypiperidin-1-yl)methanone (CID 166137696) is [2-chloro-4-[5-(7-methyl-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-(4-methoxypiperidin-1-yl)methanone.

What is the SMILES notation for [2-chloro-4-[5-(7-methyl-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-(4-methoxypiperidin-1-yl)methanone?

The canonical SMILES for [2-chloro-4-[5-(7-methyl-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-(4-methoxypiperidin-1-yl)methanone is COC1CCN(C(=O)c2ccc(-c3[nH]nc4ncc(-c5ccc6c(c5)CCC(C)(N5CCCC5)CC6)cc34)cc2Cl)CC1.

What is the InChIKey of [2-chloro-4-[5-(7-methyl-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-(4-methoxypiperidin-1-yl)methanone?

The InChIKey is KECHLOPLALTYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40ClN5O2/c1-35(41-15-3-4-16-41)13-9-23-5-6-24(19-25(23)10-14-35)27-20-30-32(38-39-33(30)37-22-27)26-7-8-29(31(36)21-26)34(42)40-17-11-28(43-2)12-18-40/h5-8,19-22,28H,3-4,9-18H2,1-2H3,(H,37,38,39).

What are the key properties of [2-chloro-4-[5-(7-methyl-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-(4-methoxypiperidin-1-yl)methanone?

[2-chloro-4-[5-(7-methyl-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-(4-methoxypiperidin-1-yl)methanone has a molecular weight of 598.19 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-[5-(7-methyl-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-(4-methoxypiperidin-1-yl)methanone is sourced from PubChem (CID 166137696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).