3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxypropoxy)-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one

C25H27ClN4O4 — CID 163280019

About 3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxypropoxy)-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one

3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxypropoxy)-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one (PubChem CID 163280019) has the molecular formula C25H27ClN4O4 and a molecular weight of 482.97 g/mol. Its IUPAC name is 3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxypropoxy)-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one.

Molecular Properties

• Compound Name: 3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxypropoxy)-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one
• PubChem CID: 163280019
• Molecular Formula: C25H27ClN4O4
• Molecular Weight: 482.97 g/mol
• Exact Mass: 482.17
• IUPAC Name: 3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxypropoxy)-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one
• SMILES: COc1c(Cl)cccc1Nc1c(-c2ccncc2OCC(C)OC)[nH]c2c1C(=O)NCC21CC1
• InChI: InChI=1S/C25H27ClN4O4/c1-14(32-2)12-34-18-11-27-10-7-15(18)20-21(29-17-6-4-5-16(26)22(17)33-3)19-23(30-20)25(8-9-25)13-28-24(19)31/h4-7,10-11,14,29-30H,8-9,12-13H2,1-3H3,(H,28,31)
• InChIKey: TXXKXUKOGGBWLX-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 97.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.97
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxypropoxy)-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one?

The IUPAC name of 3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxypropoxy)-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one (CID 163280019) is 3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxypropoxy)-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one.

What is the SMILES notation for 3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxypropoxy)-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one?

The canonical SMILES for 3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxypropoxy)-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one is COc1c(Cl)cccc1Nc1c(-c2ccncc2OCC(C)OC)[nH]c2c1C(=O)NCC21CC1.

What is the InChIKey of 3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxypropoxy)-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one?

The InChIKey is TXXKXUKOGGBWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O4/c1-14(32-2)12-34-18-11-27-10-7-15(18)20-21(29-17-6-4-5-16(26)22(17)33-3)19-23(30-20)25(8-9-25)13-28-24(19)31/h4-7,10-11,14,29-30H,8-9,12-13H2,1-3H3,(H,28,31).

What are the key properties of 3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxypropoxy)-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one?

3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxypropoxy)-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one has a molecular weight of 482.97 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxypropoxy)-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one is sourced from PubChem (CID 163280019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).