methyl (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate

C20H21N7O3 — CID 121351642

About methyl (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate

methyl (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate (PubChem CID 121351642) has the molecular formula C20H21N7O3 and a molecular weight of 407.43 g/mol. Its IUPAC name is methyl (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate.

Molecular Properties

• Compound Name: methyl (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate
• PubChem CID: 121351642
• Molecular Formula: C20H21N7O3
• Molecular Weight: 407.43 g/mol
• Exact Mass: 407.17
• IUPAC Name: methyl (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate
• SMILES: COC(=O)c1ccc2c(n1)N(C(=O)Nc1n[nH]c3nc(C)ccc13)[C@H]1CCCN2C1
• InChI: InChI=1S/C20H21N7O3/c1-11-5-6-13-16(21-11)24-25-17(13)23-20(29)27-12-4-3-9-26(10-12)15-8-7-14(19(28)30-2)22-18(15)27/h5-8,12H,3-4,9-10H2,1-2H3,(H2,21,23,24,25,29)/t12-/m0/s1
• InChIKey: XPSJTFPADGMEHC-LBPRGKRZSA-N
• XLogP: 2.47
• TPSA: 116.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.43
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate?

The IUPAC name of methyl (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate (CID 121351642) is methyl (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate.

What is the SMILES notation for methyl (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate?

The canonical SMILES for methyl (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate is COC(=O)c1ccc2c(n1)N(C(=O)Nc1n[nH]c3nc(C)ccc13)[C@H]1CCCN2C1.

What is the InChIKey of methyl (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate?

The InChIKey is XPSJTFPADGMEHC-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21N7O3/c1-11-5-6-13-16(21-11)24-25-17(13)23-20(29)27-12-4-3-9-26(10-12)15-8-7-14(19(28)30-2)22-18(15)27/h5-8,12H,3-4,9-10H2,1-2H3,(H2,21,23,24,25,29)/t12-/m0/s1.

What are the key properties of methyl (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate?

methyl (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate has a molecular weight of 407.43 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate is sourced from PubChem (CID 121351642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).