propan-2-yl 2-[3-[ethyl-[(4-propan-2-yloxycyclohexa-1,3-dien-1-yl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate

C25H37N3O3 — CID 123327216

About propan-2-yl 2-[3-[ethyl-[(4-propan-2-yloxycyclohexa-1,3-dien-1-yl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate

propan-2-yl 2-[3-[ethyl-[(4-propan-2-yloxycyclohexa-1,3-dien-1-yl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate (PubChem CID 123327216) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is propan-2-yl 2-[3-[ethyl-[(4-propan-2-yloxycyclohexa-1,3-dien-1-yl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[3-[ethyl-[(4-propan-2-yloxycyclohexa-1,3-dien-1-yl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate
• PubChem CID: 123327216
• Molecular Formula: C25H37N3O3
• Molecular Weight: 427.59 g/mol
• Exact Mass: 427.28
• IUPAC Name: propan-2-yl 2-[3-[ethyl-[(4-propan-2-yloxycyclohexa-1,3-dien-1-yl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate
• SMILES: CCN(CC1=CC=C(OC(C)C)CC1)C1CCN(c2ncccc2C(=O)OC(C)C)C1
• InChI: InChI=1S/C25H37N3O3/c1-6-27(16-20-9-11-22(12-10-20)30-18(2)3)21-13-15-28(17-21)24-23(8-7-14-26-24)25(29)31-19(4)5/h7-9,11,14,18-19,21H,6,10,12-13,15-17H2,1-5H3
• InChIKey: PUQOTUBGAUJEMP-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.59
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-[ethyl-[(4-propan-2-yloxycyclohexa-1,3-dien-1-yl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate?

The IUPAC name of propan-2-yl 2-[3-[ethyl-[(4-propan-2-yloxycyclohexa-1,3-dien-1-yl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate (CID 123327216) is propan-2-yl 2-[3-[ethyl-[(4-propan-2-yloxycyclohexa-1,3-dien-1-yl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate.

What is the SMILES notation for propan-2-yl 2-[3-[ethyl-[(4-propan-2-yloxycyclohexa-1,3-dien-1-yl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate?

The canonical SMILES for propan-2-yl 2-[3-[ethyl-[(4-propan-2-yloxycyclohexa-1,3-dien-1-yl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate is CCN(CC1=CC=C(OC(C)C)CC1)C1CCN(c2ncccc2C(=O)OC(C)C)C1.

What is the InChIKey of propan-2-yl 2-[3-[ethyl-[(4-propan-2-yloxycyclohexa-1,3-dien-1-yl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate?

The InChIKey is PUQOTUBGAUJEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-6-27(16-20-9-11-22(12-10-20)30-18(2)3)21-13-15-28(17-21)24-23(8-7-14-26-24)25(29)31-19(4)5/h7-9,11,14,18-19,21H,6,10,12-13,15-17H2,1-5H3.

What are the key properties of propan-2-yl 2-[3-[ethyl-[(4-propan-2-yloxycyclohexa-1,3-dien-1-yl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate?

propan-2-yl 2-[3-[ethyl-[(4-propan-2-yloxycyclohexa-1,3-dien-1-yl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate has a molecular weight of 427.59 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[3-[ethyl-[(4-propan-2-yloxycyclohexa-1,3-dien-1-yl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 123327216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).