tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(methylcarbamoyl)piperazine-1-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C27H32ClN7O6S — CID 22711518

About tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(methylcarbamoyl)piperazine-1-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(methylcarbamoyl)piperazine-1-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 22711518) has the molecular formula C27H32ClN7O6S and a molecular weight of 618.12 g/mol. Its IUPAC name is tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(methylcarbamoyl)piperazine-1-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(methylcarbamoyl)piperazine-1-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
• PubChem CID: 22711518
• Molecular Formula: C27H32ClN7O6S
• Molecular Weight: 618.12 g/mol
• Exact Mass: 617.18
• IUPAC Name: tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(methylcarbamoyl)piperazine-1-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
• SMILES: CNC(=O)C1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1ncc2c(n1)CCN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C27H32ClN7O6S/c1-27(2,3)41-26(38)33-8-7-20-17(14-33)13-30-23(32-20)25(37)35-10-9-34(15-21(35)24(36)29-4)42(39,40)22-12-16-11-18(28)5-6-19(16)31-22/h5-6,11-13,21,31H,7-10,14-15H2,1-4H3,(H,29,36)
• InChIKey: YIMXLVSTXCONDS-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 157.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.12
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(methylcarbamoyl)piperazine-1-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

The IUPAC name of tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(methylcarbamoyl)piperazine-1-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 22711518) is tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(methylcarbamoyl)piperazine-1-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(methylcarbamoyl)piperazine-1-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(methylcarbamoyl)piperazine-1-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is CNC(=O)C1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1ncc2c(n1)CCN(C(=O)OC(C)(C)C)C2.

What is the InChIKey of tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(methylcarbamoyl)piperazine-1-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

The InChIKey is YIMXLVSTXCONDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O6S/c1-27(2,3)41-26(38)33-8-7-20-17(14-33)13-30-23(32-20)25(37)35-10-9-34(15-21(35)24(36)29-4)42(39,40)22-12-16-11-18(28)5-6-19(16)31-22/h5-6,11-13,21,31H,7-10,14-15H2,1-4H3,(H,29,36).

What are the key properties of tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(methylcarbamoyl)piperazine-1-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(methylcarbamoyl)piperazine-1-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 618.12 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(methylcarbamoyl)piperazine-1-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 22711518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).