4-[4-[(7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylic acid

C20H33N3O3 — CID 123400376

About 4-[4-[(7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylic acid

4-[4-[(7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylic acid (PubChem CID 123400376) has the molecular formula C20H33N3O3 and a molecular weight of 363.50 g/mol. Its IUPAC name is 4-[4-[(7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[(7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylic acid
• PubChem CID: 123400376
• Molecular Formula: C20H33N3O3
• Molecular Weight: 363.50 g/mol
• Exact Mass: 363.25
• IUPAC Name: 4-[4-[(7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylic acid
• SMILES: CC1(N2CCC(N3C(=O)CC4CCCC[C@@H]43)CC2)CCN(C(=O)O)CC1
• InChI: InChI=1S/C20H33N3O3/c1-20(8-12-21(13-9-20)19(25)26)22-10-6-16(7-11-22)23-17-5-3-2-4-15(17)14-18(23)24/h15-17H,2-14H2,1H3,(H,25,26)/t15?,17-/m0/s1
• InChIKey: TZWRSINJLSJJOG-LWKPJOBUSA-N
• XLogP: 2.77
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.50
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylic acid?

The IUPAC name of 4-[4-[(7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylic acid (CID 123400376) is 4-[4-[(7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylic acid.

What is the SMILES notation for 4-[4-[(7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylic acid?

The canonical SMILES for 4-[4-[(7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylic acid is CC1(N2CCC(N3C(=O)CC4CCCC[C@@H]43)CC2)CCN(C(=O)O)CC1.

What is the InChIKey of 4-[4-[(7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylic acid?

The InChIKey is TZWRSINJLSJJOG-LWKPJOBUSA-N. The full InChI is InChI=1S/C20H33N3O3/c1-20(8-12-21(13-9-20)19(25)26)22-10-6-16(7-11-22)23-17-5-3-2-4-15(17)14-18(23)24/h15-17H,2-14H2,1H3,(H,25,26)/t15?,17-/m0/s1.

What are the key properties of 4-[4-[(7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylic acid?

4-[4-[(7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylic acid has a molecular weight of 363.50 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 123400376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).