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

C28H31ClN4O4 — CID 163280079

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

3-(3-chloro-2-methoxyanilino)-2-[3-[[(2S)-3,3-dimethyloxetan-2-yl]methoxy]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclobutane]-4-one (PubChem CID 163280079) has the molecular formula C28H31ClN4O4 and a molecular weight of 523.03 g/mol. Its IUPAC name is 3-(3-chloro-2-methoxyanilino)-2-[3-[[(2S)-3,3-dimethyloxetan-2-yl]methoxy]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclobutane]-4-one.

Molecular Properties

• Compound Name: 3-(3-chloro-2-methoxyanilino)-2-[3-[[(2S)-3,3-dimethyloxetan-2-yl]methoxy]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclobutane]-4-one
• PubChem CID: 163280079
• Molecular Formula: C28H31ClN4O4
• Molecular Weight: 523.03 g/mol
• Exact Mass: 522.20
• IUPAC Name: 3-(3-chloro-2-methoxyanilino)-2-[3-[[(2S)-3,3-dimethyloxetan-2-yl]methoxy]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclobutane]-4-one
• SMILES: COc1c(Cl)cccc1Nc1c(-c2ccncc2OC[C@H]2OCC2(C)C)[nH]c2c1C(=O)NCC21CCC1
• InChI: InChI=1S/C28H31ClN4O4/c1-27(2)15-37-20(27)13-36-19-12-30-11-8-16(19)22-23(32-18-7-4-6-17(29)24(18)35-3)21-25(33-22)28(9-5-10-28)14-31-26(21)34/h4,6-8,11-12,20,32-33H,5,9-10,13-15H2,1-3H3,(H,31,34)/t20-/m1/s1
• InChIKey: BNGDCHYVDDNXCH-HXUWFJFHSA-N
• XLogP: 5.45
• TPSA: 97.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.03
LogP ≤ 5	5.45
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-[[(2S)-3,3-dimethyloxetan-2-yl]methoxy]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclobutane]-4-one?

The IUPAC name of 3-(3-chloro-2-methoxyanilino)-2-[3-[[(2S)-3,3-dimethyloxetan-2-yl]methoxy]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclobutane]-4-one (CID 163280079) is 3-(3-chloro-2-methoxyanilino)-2-[3-[[(2S)-3,3-dimethyloxetan-2-yl]methoxy]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclobutane]-4-one.

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

The canonical SMILES for 3-(3-chloro-2-methoxyanilino)-2-[3-[[(2S)-3,3-dimethyloxetan-2-yl]methoxy]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclobutane]-4-one is COc1c(Cl)cccc1Nc1c(-c2ccncc2OC[C@H]2OCC2(C)C)[nH]c2c1C(=O)NCC21CCC1.

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

The InChIKey is BNGDCHYVDDNXCH-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H31ClN4O4/c1-27(2)15-37-20(27)13-36-19-12-30-11-8-16(19)22-23(32-18-7-4-6-17(29)24(18)35-3)21-25(33-22)28(9-5-10-28)14-31-26(21)34/h4,6-8,11-12,20,32-33H,5,9-10,13-15H2,1-3H3,(H,31,34)/t20-/m1/s1.

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

3-(3-chloro-2-methoxyanilino)-2-[3-[[(2S)-3,3-dimethyloxetan-2-yl]methoxy]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclobutane]-4-one has a molecular weight of 523.03 g/mol, XLogP of 5.45, 7 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-[[(2S)-3,3-dimethyloxetan-2-yl]methoxy]-4-pyridinyl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclobutane]-4-one is sourced from PubChem (CID 163280079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).