3-(3-chloro-2-methylanilino)-2-[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one

C26H27ClN4O3 — CID 163280289

About 3-(3-chloro-2-methylanilino)-2-[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one

3-(3-chloro-2-methylanilino)-2-[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one (PubChem CID 163280289) has the molecular formula C26H27ClN4O3 and a molecular weight of 478.98 g/mol. Its IUPAC name is 3-(3-chloro-2-methylanilino)-2-[3-[[(2S)-oxolan-2-yl]methoxy]-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-methylanilino)-2-[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one
• PubChem CID: 163280289
• Molecular Formula: C26H27ClN4O3
• Molecular Weight: 478.98 g/mol
• Exact Mass: 478.18
• IUPAC Name: 3-(3-chloro-2-methylanilino)-2-[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one
• SMILES: Cc1c(Cl)cccc1Nc1c(-c2ccncc2OC[C@@H]2CCCO2)[nH]c2c1C(=O)NCC21CC1
• InChI: InChI=1S/C26H27ClN4O3/c1-15-18(27)5-2-6-19(15)30-23-21-24(26(8-9-26)14-29-25(21)32)31-22(23)17-7-10-28-12-20(17)34-13-16-4-3-11-33-16/h2,5-7,10,12,16,30-31H,3-4,8-9,11,13-14H2,1H3,(H,29,32)/t16-/m0/s1
• InChIKey: IZDXICQJIQMKMB-INIZCTEOSA-N
• XLogP: 5.11
• TPSA: 88.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.98
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylanilino)-2-[3-[[(2S)-oxolan-2-yl]methoxy]-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-methylanilino)-2-[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one (CID 163280289) is 3-(3-chloro-2-methylanilino)-2-[3-[[(2S)-oxolan-2-yl]methoxy]-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-methylanilino)-2-[3-[[(2S)-oxolan-2-yl]methoxy]-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-methylanilino)-2-[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one is Cc1c(Cl)cccc1Nc1c(-c2ccncc2OC[C@@H]2CCCO2)[nH]c2c1C(=O)NCC21CC1.

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

The InChIKey is IZDXICQJIQMKMB-INIZCTEOSA-N. The full InChI is InChI=1S/C26H27ClN4O3/c1-15-18(27)5-2-6-19(15)30-23-21-24(26(8-9-26)14-29-25(21)32)31-22(23)17-7-10-28-12-20(17)34-13-16-4-3-11-33-16/h2,5-7,10,12,16,30-31H,3-4,8-9,11,13-14H2,1H3,(H,29,32)/t16-/m0/s1.

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

3-(3-chloro-2-methylanilino)-2-[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one has a molecular weight of 478.98 g/mol, XLogP of 5.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-2-methylanilino)-2-[3-[[(2S)-oxolan-2-yl]methoxy]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one is sourced from PubChem (CID 163280289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).