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

C27H30ClN5O3 — CID 163280282

About 3-(3-chloro-2-methylanilino)-2-[3-[[(3S)-4-methylmorpholin-3-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-[[(3S)-4-methylmorpholin-3-yl]methoxy]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one (PubChem CID 163280282) has the molecular formula C27H30ClN5O3 and a molecular weight of 508.02 g/mol. Its IUPAC name is 3-(3-chloro-2-methylanilino)-2-[3-[[(3S)-4-methylmorpholin-3-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-[[(3S)-4-methylmorpholin-3-yl]methoxy]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one
• PubChem CID: 163280282
• Molecular Formula: C27H30ClN5O3
• Molecular Weight: 508.02 g/mol
• Exact Mass: 507.20
• IUPAC Name: 3-(3-chloro-2-methylanilino)-2-[3-[[(3S)-4-methylmorpholin-3-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]2COCCN2C)[nH]c2c1C(=O)NCC21CC1
• InChI: InChI=1S/C27H30ClN5O3/c1-16-19(28)4-3-5-20(16)31-24-22-25(27(7-8-27)15-30-26(22)34)32-23(24)18-6-9-29-12-21(18)36-14-17-13-35-11-10-33(17)2/h3-6,9,12,17,31-32H,7-8,10-11,13-15H2,1-2H3,(H,30,34)/t17-/m0/s1
• InChIKey: ULGHJKDPAGQTIY-KRWDZBQOSA-N
• XLogP: 4.27
• TPSA: 91.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.02
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylanilino)-2-[3-[[(3S)-4-methylmorpholin-3-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-[[(3S)-4-methylmorpholin-3-yl]methoxy]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one (CID 163280282) is 3-(3-chloro-2-methylanilino)-2-[3-[[(3S)-4-methylmorpholin-3-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-[[(3S)-4-methylmorpholin-3-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-[[(3S)-4-methylmorpholin-3-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]2COCCN2C)[nH]c2c1C(=O)NCC21CC1.

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

The InChIKey is ULGHJKDPAGQTIY-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H30ClN5O3/c1-16-19(28)4-3-5-20(16)31-24-22-25(27(7-8-27)15-30-26(22)34)32-23(24)18-6-9-29-12-21(18)36-14-17-13-35-11-10-33(17)2/h3-6,9,12,17,31-32H,7-8,10-11,13-15H2,1-2H3,(H,30,34)/t17-/m0/s1.

What are the key properties of 3-(3-chloro-2-methylanilino)-2-[3-[[(3S)-4-methylmorpholin-3-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-[[(3S)-4-methylmorpholin-3-yl]methoxy]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one has a molecular weight of 508.02 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-2-methylanilino)-2-[3-[[(3S)-4-methylmorpholin-3-yl]methoxy]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one is sourced from PubChem (CID 163280282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).