benzyl 4-[5-(5-cyclopropylpyrimidin-2-yl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-methoxy-1H-indole-6-carboxylate

C38H36N6O3 — CID 170176673

About benzyl 4-[5-(5-cyclopropylpyrimidin-2-yl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-methoxy-1H-indole-6-carboxylate

benzyl 4-[5-(5-cyclopropylpyrimidin-2-yl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-methoxy-1H-indole-6-carboxylate (PubChem CID 170176673) has the molecular formula C38H36N6O3 and a molecular weight of 624.75 g/mol. Its IUPAC name is benzyl 4-[5-(5-cyclopropylpyrimidin-2-yl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-methoxy-1H-indole-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[5-(5-cyclopropylpyrimidin-2-yl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-methoxy-1H-indole-6-carboxylate
• PubChem CID: 170176673
• Molecular Formula: C38H36N6O3
• Molecular Weight: 624.75 g/mol
• Exact Mass: 624.28
• IUPAC Name: benzyl 4-[5-(5-cyclopropylpyrimidin-2-yl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-methoxy-1H-indole-6-carboxylate
• SMILES: COc1c(C(=O)OCc2ccccc2)cc(-c2c3c(nn2-c2c(C)cccc2C)CCN(c2ncc(C4CC4)cn2)C3)c2cc[nH]c12
• InChI: InChI=1S/C38H36N6O3/c1-23-8-7-9-24(2)34(23)44-35(31-21-43(17-15-32(31)42-44)38-40-19-27(20-41-38)26-12-13-26)29-18-30(36(46-3)33-28(29)14-16-39-33)37(45)47-22-25-10-5-4-6-11-25/h4-11,14,16,18-20,26,39H,12-13,15,17,21-22H2,1-3H3
• InChIKey: RFWAOHMSUWXAKX-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.75
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-(5-cyclopropylpyrimidin-2-yl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-methoxy-1H-indole-6-carboxylate?

The IUPAC name of benzyl 4-[5-(5-cyclopropylpyrimidin-2-yl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-methoxy-1H-indole-6-carboxylate (CID 170176673) is benzyl 4-[5-(5-cyclopropylpyrimidin-2-yl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-methoxy-1H-indole-6-carboxylate.

What is the SMILES notation for benzyl 4-[5-(5-cyclopropylpyrimidin-2-yl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-methoxy-1H-indole-6-carboxylate?

The canonical SMILES for benzyl 4-[5-(5-cyclopropylpyrimidin-2-yl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-methoxy-1H-indole-6-carboxylate is COc1c(C(=O)OCc2ccccc2)cc(-c2c3c(nn2-c2c(C)cccc2C)CCN(c2ncc(C4CC4)cn2)C3)c2cc[nH]c12.

What is the InChIKey of benzyl 4-[5-(5-cyclopropylpyrimidin-2-yl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-methoxy-1H-indole-6-carboxylate?

The InChIKey is RFWAOHMSUWXAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N6O3/c1-23-8-7-9-24(2)34(23)44-35(31-21-43(17-15-32(31)42-44)38-40-19-27(20-41-38)26-12-13-26)29-18-30(36(46-3)33-28(29)14-16-39-33)37(45)47-22-25-10-5-4-6-11-25/h4-11,14,16,18-20,26,39H,12-13,15,17,21-22H2,1-3H3.

What are the key properties of benzyl 4-[5-(5-cyclopropylpyrimidin-2-yl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-methoxy-1H-indole-6-carboxylate?

benzyl 4-[5-(5-cyclopropylpyrimidin-2-yl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-methoxy-1H-indole-6-carboxylate has a molecular weight of 624.75 g/mol, XLogP of 7.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[5-(5-cyclopropylpyrimidin-2-yl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-methoxy-1H-indole-6-carboxylate is sourced from PubChem (CID 170176673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).