4-(3-chloro-4-cyanophenyl)-N-[6-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide

C43H51ClN10O3 — CID 170164017

About 4-(3-chloro-4-cyanophenyl)-N-[6-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide

4-(3-chloro-4-cyanophenyl)-N-[6-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide (PubChem CID 170164017) has the molecular formula C43H51ClN10O3 and a molecular weight of 791.40 g/mol. Its IUPAC name is 4-(3-chloro-4-cyanophenyl)-N-[6-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-(3-chloro-4-cyanophenyl)-N-[6-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide
• PubChem CID: 170164017
• Molecular Formula: C43H51ClN10O3
• Molecular Weight: 791.40 g/mol
• Exact Mass: 790.38
• IUPAC Name: 4-(3-chloro-4-cyanophenyl)-N-[6-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide
• SMILES: CC1CN(c2ccc(C#N)c(Cl)c2)C(C)CN1C(=O)Nc1ccc(N2CCC(CCN3CCC(n4ccc5c(N6CCC(=O)NC6=O)cccc54)CC3)CC2)nc1
• InChI: InChI=1S/C43H51ClN10O3/c1-29-28-54(30(2)27-53(29)35-8-6-32(25-45)37(44)24-35)42(56)47-33-7-9-40(46-26-33)50-20-11-31(12-21-50)10-17-49-18-13-34(14-19-49)51-22-15-36-38(51)4-3-5-39(36)52-23-16-41(55)48-43(52)57/h3-9,15,22,24,26,29-31,34H,10-14,16-21,23,27-28H2,1-2H3,(H,47,56)(H,48,55,57)
• InChIKey: OBNPSPWVIJAYJW-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 133.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.40
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-cyanophenyl)-N-[6-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide?

The IUPAC name of 4-(3-chloro-4-cyanophenyl)-N-[6-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide (CID 170164017) is 4-(3-chloro-4-cyanophenyl)-N-[6-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide.

What is the SMILES notation for 4-(3-chloro-4-cyanophenyl)-N-[6-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide?

The canonical SMILES for 4-(3-chloro-4-cyanophenyl)-N-[6-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide is CC1CN(c2ccc(C#N)c(Cl)c2)C(C)CN1C(=O)Nc1ccc(N2CCC(CCN3CCC(n4ccc5c(N6CCC(=O)NC6=O)cccc54)CC3)CC2)nc1.

What is the InChIKey of 4-(3-chloro-4-cyanophenyl)-N-[6-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide?

The InChIKey is OBNPSPWVIJAYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51ClN10O3/c1-29-28-54(30(2)27-53(29)35-8-6-32(25-45)37(44)24-35)42(56)47-33-7-9-40(46-26-33)50-20-11-31(12-21-50)10-17-49-18-13-34(14-19-49)51-22-15-36-38(51)4-3-5-39(36)52-23-16-41(55)48-43(52)57/h3-9,15,22,24,26,29-31,34H,10-14,16-21,23,27-28H2,1-2H3,(H,47,56)(H,48,55,57).

What are the key properties of 4-(3-chloro-4-cyanophenyl)-N-[6-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide?

4-(3-chloro-4-cyanophenyl)-N-[6-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide has a molecular weight of 791.40 g/mol, XLogP of 7.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-4-cyanophenyl)-N-[6-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-3-pyridinyl]-2,5-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 170164017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).