tert-butyl (3S)-3-[[4-[3-(3-chloro-2-methoxyanilino)-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate

C34H42ClN5O8 — CID 163223712

About tert-butyl (3S)-3-[[4-[3-(3-chloro-2-methoxyanilino)-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate

tert-butyl (3S)-3-[[4-[3-(3-chloro-2-methoxyanilino)-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate (PubChem CID 163223712) has the molecular formula C34H42ClN5O8 and a molecular weight of 684.19 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[3-(3-chloro-2-methoxyanilino)-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-[3-(3-chloro-2-methoxyanilino)-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate
• PubChem CID: 163223712
• Molecular Formula: C34H42ClN5O8
• Molecular Weight: 684.19 g/mol
• Exact Mass: 683.27
• IUPAC Name: tert-butyl (3S)-3-[[4-[3-(3-chloro-2-methoxyanilino)-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate
• SMILES: COc1c(Cl)cccc1Nc1c(-c2ccncc2OC[C@@H]2COCCN2C(=O)OC(C)(C)C)[nH]c2c1C(=O)N(C(=O)OC(C)(C)C)CC2
• InChI: InChI=1S/C34H42ClN5O8/c1-33(2,3)47-31(42)39-15-16-45-18-20(39)19-46-25-17-36-13-11-21(25)27-28(38-24-10-8-9-22(35)29(24)44-7)26-23(37-27)12-14-40(30(26)41)32(43)48-34(4,5)6/h8-11,13,17,20,37-38H,12,14-16,18-19H2,1-7H3/t20-/m0/s1
• InChIKey: RTJHNBZBFATHIU-FQEVSTJZSA-N
• XLogP: 6.43
• TPSA: 144.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.19
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[3-(3-chloro-2-methoxyanilino)-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[4-[3-(3-chloro-2-methoxyanilino)-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate (CID 163223712) is tert-butyl (3S)-3-[[4-[3-(3-chloro-2-methoxyanilino)-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[4-[3-(3-chloro-2-methoxyanilino)-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[4-[3-(3-chloro-2-methoxyanilino)-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate is COc1c(Cl)cccc1Nc1c(-c2ccncc2OC[C@@H]2COCCN2C(=O)OC(C)(C)C)[nH]c2c1C(=O)N(C(=O)OC(C)(C)C)CC2.

What is the InChIKey of tert-butyl (3S)-3-[[4-[3-(3-chloro-2-methoxyanilino)-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate?

The InChIKey is RTJHNBZBFATHIU-FQEVSTJZSA-N. The full InChI is InChI=1S/C34H42ClN5O8/c1-33(2,3)47-31(42)39-15-16-45-18-20(39)19-46-25-17-36-13-11-21(25)27-28(38-24-10-8-9-22(35)29(24)44-7)26-23(37-27)12-14-40(30(26)41)32(43)48-34(4,5)6/h8-11,13,17,20,37-38H,12,14-16,18-19H2,1-7H3/t20-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[4-[3-(3-chloro-2-methoxyanilino)-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate?

tert-butyl (3S)-3-[[4-[3-(3-chloro-2-methoxyanilino)-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate has a molecular weight of 684.19 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-[3-(3-chloro-2-methoxyanilino)-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate is sourced from PubChem (CID 163223712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).