ethyl 4-[3-[(3S)-3-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C24H37N3O4 — CID 94082968

About ethyl 4-[3-[(3S)-3-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[3-[(3S)-3-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 94082968) has the molecular formula C24H37N3O4 and a molecular weight of 431.58 g/mol. Its IUPAC name is ethyl 4-[3-[(3S)-3-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-[(3S)-3-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• PubChem CID: 94082968
• Molecular Formula: C24H37N3O4
• Molecular Weight: 431.58 g/mol
• Exact Mass: 431.28
• IUPAC Name: ethyl 4-[3-[(3S)-3-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCC[C@H](C(=O)N3CCCCCC3)C2)c1C
• InChI: InChI=1S/C24H37N3O4/c1-4-31-24(30)22-17(2)20(18(3)25-22)11-12-21(28)27-15-9-10-19(16-27)23(29)26-13-7-5-6-8-14-26/h19,25H,4-16H2,1-3H3/t19-/m0/s1
• InChIKey: ZUAFVRUFNWYQIZ-IBGZPJMESA-N
• XLogP: 3.38
• TPSA: 82.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.58
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(3S)-3-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The IUPAC name of ethyl 4-[3-[(3S)-3-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 94082968) is ethyl 4-[3-[(3S)-3-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for ethyl 4-[3-[(3S)-3-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for ethyl 4-[3-[(3S)-3-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCC[C@H](C(=O)N3CCCCCC3)C2)c1C.

What is the InChIKey of ethyl 4-[3-[(3S)-3-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The InChIKey is ZUAFVRUFNWYQIZ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H37N3O4/c1-4-31-24(30)22-17(2)20(18(3)25-22)11-12-21(28)27-15-9-10-19(16-27)23(29)26-13-7-5-6-8-14-26/h19,25H,4-16H2,1-3H3/t19-/m0/s1.

What are the key properties of ethyl 4-[3-[(3S)-3-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

ethyl 4-[3-[(3S)-3-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 431.58 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[(3S)-3-(azepane-1-carbonyl)piperidin-1-yl]-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 94082968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).