4-[5-[7-methyl-7-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]benzamide

C30H33N5O — CID 170566025

About 4-[5-[7-methyl-7-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]benzamide

4-[5-[7-methyl-7-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]benzamide (PubChem CID 170566025) has the molecular formula C30H33N5O and a molecular weight of 479.63 g/mol. Its IUPAC name is 4-[5-[7-methyl-7-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-[5-[7-methyl-7-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]benzamide
• PubChem CID: 170566025
• Molecular Formula: C30H33N5O
• Molecular Weight: 479.63 g/mol
• Exact Mass: 479.27
• IUPAC Name: 4-[5-[7-methyl-7-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]benzamide
• SMILES: C[C@@H]1CCCN1C1(C)CCc2ccc(-c3cnc4n[nH]c(-c5ccc(C(N)=O)cc5)c4c3)cc2CC1
• InChI: InChI=1S/C30H33N5O/c1-19-4-3-15-35(19)30(2)13-11-20-5-10-23(16-24(20)12-14-30)25-17-26-27(33-34-29(26)32-18-25)21-6-8-22(9-7-21)28(31)36/h5-10,16-19H,3-4,11-15H2,1-2H3,(H2,31,36)(H,32,33,34)/t19-,30?/m1/s1
• InChIKey: AIPSLFVPXOPSCY-HZRSZRRBSA-N
• XLogP: 5.51
• TPSA: 87.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.63
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[5-[7-methyl-7-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]benzamide?

The IUPAC name of 4-[5-[7-methyl-7-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]benzamide (CID 170566025) is 4-[5-[7-methyl-7-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]benzamide.

What is the SMILES notation for 4-[5-[7-methyl-7-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]benzamide?

The canonical SMILES for 4-[5-[7-methyl-7-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]benzamide is C[C@@H]1CCCN1C1(C)CCc2ccc(-c3cnc4n[nH]c(-c5ccc(C(N)=O)cc5)c4c3)cc2CC1.

What is the InChIKey of 4-[5-[7-methyl-7-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]benzamide?

The InChIKey is AIPSLFVPXOPSCY-HZRSZRRBSA-N. The full InChI is InChI=1S/C30H33N5O/c1-19-4-3-15-35(19)30(2)13-11-20-5-10-23(16-24(20)12-14-30)25-17-26-27(33-34-29(26)32-18-25)21-6-8-22(9-7-21)28(31)36/h5-10,16-19H,3-4,11-15H2,1-2H3,(H2,31,36)(H,32,33,34)/t19-,30?/m1/s1.

What are the key properties of 4-[5-[7-methyl-7-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]benzamide?

4-[5-[7-methyl-7-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]benzamide has a molecular weight of 479.63 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[7-methyl-7-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 170566025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).