ethyl 2-[1-[2-[5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-hydroxypiperidin-4-yl]-2-methylpropanoate

C31H40ClN5O6 — CID 72630381

About ethyl 2-[1-[2-[5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-hydroxypiperidin-4-yl]-2-methylpropanoate

ethyl 2-[1-[2-[5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-hydroxypiperidin-4-yl]-2-methylpropanoate (PubChem CID 72630381) has the molecular formula C31H40ClN5O6 and a molecular weight of 614.14 g/mol. Its IUPAC name is ethyl 2-[1-[2-[5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-hydroxypiperidin-4-yl]-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[1-[2-[5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-hydroxypiperidin-4-yl]-2-methylpropanoate
• PubChem CID: 72630381
• Molecular Formula: C31H40ClN5O6
• Molecular Weight: 614.14 g/mol
• Exact Mass: 613.27
• IUPAC Name: ethyl 2-[1-[2-[5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-hydroxypiperidin-4-yl]-2-methylpropanoate
• SMILES: CCOC(=O)C(C)(C)C1(O)CCN(C(=O)CN2CC(C)(C)OCC2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CC1
• InChI: InChI=1S/C31H40ClN5O6/c1-6-42-28(40)30(4,5)31(41)8-11-36(12-9-31)25(38)16-37-18-29(2,3)43-17-24(37)27(39)35-22-14-19(32)13-21-20-7-10-33-15-23(20)34-26(21)22/h7,10,13-15,24,34,41H,6,8-9,11-12,16-18H2,1-5H3,(H,35,39)
• InChIKey: QLGXSFUPXAYENE-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 137.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.14
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[2-[5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-hydroxypiperidin-4-yl]-2-methylpropanoate?

The IUPAC name of ethyl 2-[1-[2-[5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-hydroxypiperidin-4-yl]-2-methylpropanoate (CID 72630381) is ethyl 2-[1-[2-[5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-hydroxypiperidin-4-yl]-2-methylpropanoate.

What is the SMILES notation for ethyl 2-[1-[2-[5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-hydroxypiperidin-4-yl]-2-methylpropanoate?

The canonical SMILES for ethyl 2-[1-[2-[5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-hydroxypiperidin-4-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)C1(O)CCN(C(=O)CN2CC(C)(C)OCC2C(=O)Nc2cc(Cl)cc3c2[nH]c2cnccc23)CC1.

What is the InChIKey of ethyl 2-[1-[2-[5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-hydroxypiperidin-4-yl]-2-methylpropanoate?

The InChIKey is QLGXSFUPXAYENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClN5O6/c1-6-42-28(40)30(4,5)31(41)8-11-36(12-9-31)25(38)16-37-18-29(2,3)43-17-24(37)27(39)35-22-14-19(32)13-21-20-7-10-33-15-23(20)34-26(21)22/h7,10,13-15,24,34,41H,6,8-9,11-12,16-18H2,1-5H3,(H,35,39).

What are the key properties of ethyl 2-[1-[2-[5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-hydroxypiperidin-4-yl]-2-methylpropanoate?

ethyl 2-[1-[2-[5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-hydroxypiperidin-4-yl]-2-methylpropanoate has a molecular weight of 614.14 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-[2-[5-[(6-chloro-9H-pyrido[3,4-b]indol-8-yl)carbamoyl]-2,2-dimethylmorpholin-4-yl]acetyl]-4-hydroxypiperidin-4-yl]-2-methylpropanoate is sourced from PubChem (CID 72630381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).