3-(3-chloro-2-methoxyanilino)-2-[3-[(1S)-1-[(2S)-4-methylmorpholin-2-yl]ethoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C26H30ClN5O4 — CID 155714556

About 3-(3-chloro-2-methoxyanilino)-2-[3-[(1S)-1-[(2S)-4-methylmorpholin-2-yl]ethoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

3-(3-chloro-2-methoxyanilino)-2-[3-[(1S)-1-[(2S)-4-methylmorpholin-2-yl]ethoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 155714556) has the molecular formula C26H30ClN5O4 and a molecular weight of 512.01 g/mol. Its IUPAC name is 3-(3-chloro-2-methoxyanilino)-2-[3-[(1S)-1-[(2S)-4-methylmorpholin-2-yl]ethoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 3-(3-chloro-2-methoxyanilino)-2-[3-[(1S)-1-[(2S)-4-methylmorpholin-2-yl]ethoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 155714556
• Molecular Formula: C26H30ClN5O4
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.20
• IUPAC Name: 3-(3-chloro-2-methoxyanilino)-2-[3-[(1S)-1-[(2S)-4-methylmorpholin-2-yl]ethoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• SMILES: COc1c(Cl)cccc1Nc1c(-c2ccncc2O[C@@H](C)[C@@H]2CN(C)CCO2)[nH]c2c1C(=O)NCC2
• InChI: InChI=1S/C26H30ClN5O4/c1-15(21-14-32(2)11-12-35-21)36-20-13-28-9-7-16(20)23-24(22-18(30-23)8-10-29-26(22)33)31-19-6-4-5-17(27)25(19)34-3/h4-7,9,13,15,21,30-31H,8,10-12,14H2,1-3H3,(H,29,33)/t15-,21-/m0/s1
• InChIKey: FQQFXXVRPVFFRH-BTYIYWSLSA-N
• XLogP: 3.87
• TPSA: 100.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methoxyanilino)-2-[3-[(1S)-1-[(2S)-4-methylmorpholin-2-yl]ethoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The IUPAC name of 3-(3-chloro-2-methoxyanilino)-2-[3-[(1S)-1-[(2S)-4-methylmorpholin-2-yl]ethoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 155714556) is 3-(3-chloro-2-methoxyanilino)-2-[3-[(1S)-1-[(2S)-4-methylmorpholin-2-yl]ethoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

What is the SMILES notation for 3-(3-chloro-2-methoxyanilino)-2-[3-[(1S)-1-[(2S)-4-methylmorpholin-2-yl]ethoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The canonical SMILES for 3-(3-chloro-2-methoxyanilino)-2-[3-[(1S)-1-[(2S)-4-methylmorpholin-2-yl]ethoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is COc1c(Cl)cccc1Nc1c(-c2ccncc2O[C@@H](C)[C@@H]2CN(C)CCO2)[nH]c2c1C(=O)NCC2.

What is the InChIKey of 3-(3-chloro-2-methoxyanilino)-2-[3-[(1S)-1-[(2S)-4-methylmorpholin-2-yl]ethoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The InChIKey is FQQFXXVRPVFFRH-BTYIYWSLSA-N. The full InChI is InChI=1S/C26H30ClN5O4/c1-15(21-14-32(2)11-12-35-21)36-20-13-28-9-7-16(20)23-24(22-18(30-23)8-10-29-26(22)33)31-19-6-4-5-17(27)25(19)34-3/h4-7,9,13,15,21,30-31H,8,10-12,14H2,1-3H3,(H,29,33)/t15-,21-/m0/s1.

What are the key properties of 3-(3-chloro-2-methoxyanilino)-2-[3-[(1S)-1-[(2S)-4-methylmorpholin-2-yl]ethoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

3-(3-chloro-2-methoxyanilino)-2-[3-[(1S)-1-[(2S)-4-methylmorpholin-2-yl]ethoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 512.01 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-2-methoxyanilino)-2-[3-[(1S)-1-[(2S)-4-methylmorpholin-2-yl]ethoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 155714556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).