4-[[5-chloro-7-[2-[[2-(cyclopropylmethyl)-3,5-dioxo-1,2,4-triazin-4-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile

C30H28ClN7O2S — CID 175711894

About 4-[[5-chloro-7-[2-[[2-(cyclopropylmethyl)-3,5-dioxo-1,2,4-triazin-4-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile

4-[[5-chloro-7-[2-[[2-(cyclopropylmethyl)-3,5-dioxo-1,2,4-triazin-4-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile (PubChem CID 175711894) has the molecular formula C30H28ClN7O2S and a molecular weight of 586.12 g/mol. Its IUPAC name is 4-[[5-chloro-7-[2-[[2-(cyclopropylmethyl)-3,5-dioxo-1,2,4-triazin-4-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile.

Molecular Properties

• Compound Name: 4-[[5-chloro-7-[2-[[2-(cyclopropylmethyl)-3,5-dioxo-1,2,4-triazin-4-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
• PubChem CID: 175711894
• Molecular Formula: C30H28ClN7O2S
• Molecular Weight: 586.12 g/mol
• Exact Mass: 585.17
• IUPAC Name: 4-[[5-chloro-7-[2-[[2-(cyclopropylmethyl)-3,5-dioxo-1,2,4-triazin-4-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
• SMILES: N#CC1(Cn2ccc3cc(Cl)cc(-c4ccnc5cc(Cn6c(=O)cnn(CC7CC7)c6=O)sc45)c32)CCNCC1
• InChI: InChI=1S/C30H28ClN7O2S/c31-21-11-20-4-10-36(18-30(17-32)5-8-33-9-6-30)27(20)24(12-21)23-3-7-34-25-13-22(41-28(23)25)16-37-26(39)14-35-38(29(37)40)15-19-1-2-19/h3-4,7,10-14,19,33H,1-2,5-6,8-9,15-16,18H2
• InChIKey: CLUANCAXSPNRJT-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 110.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.12
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-7-[2-[[2-(cyclopropylmethyl)-3,5-dioxo-1,2,4-triazin-4-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile?

The IUPAC name of 4-[[5-chloro-7-[2-[[2-(cyclopropylmethyl)-3,5-dioxo-1,2,4-triazin-4-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile (CID 175711894) is 4-[[5-chloro-7-[2-[[2-(cyclopropylmethyl)-3,5-dioxo-1,2,4-triazin-4-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile.

What is the SMILES notation for 4-[[5-chloro-7-[2-[[2-(cyclopropylmethyl)-3,5-dioxo-1,2,4-triazin-4-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile?

The canonical SMILES for 4-[[5-chloro-7-[2-[[2-(cyclopropylmethyl)-3,5-dioxo-1,2,4-triazin-4-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile is N#CC1(Cn2ccc3cc(Cl)cc(-c4ccnc5cc(Cn6c(=O)cnn(CC7CC7)c6=O)sc45)c32)CCNCC1.

What is the InChIKey of 4-[[5-chloro-7-[2-[[2-(cyclopropylmethyl)-3,5-dioxo-1,2,4-triazin-4-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile?

The InChIKey is CLUANCAXSPNRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN7O2S/c31-21-11-20-4-10-36(18-30(17-32)5-8-33-9-6-30)27(20)24(12-21)23-3-7-34-25-13-22(41-28(23)25)16-37-26(39)14-35-38(29(37)40)15-19-1-2-19/h3-4,7,10-14,19,33H,1-2,5-6,8-9,15-16,18H2.

What are the key properties of 4-[[5-chloro-7-[2-[[2-(cyclopropylmethyl)-3,5-dioxo-1,2,4-triazin-4-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile?

4-[[5-chloro-7-[2-[[2-(cyclopropylmethyl)-3,5-dioxo-1,2,4-triazin-4-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile has a molecular weight of 586.12 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-chloro-7-[2-[[2-(cyclopropylmethyl)-3,5-dioxo-1,2,4-triazin-4-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 175711894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).