tert-butyl (2R)-2-[[4-[3-(3-chloro-2-ethylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate

C30H36ClN5O5 — CID 155242121

About tert-butyl (2R)-2-[[4-[3-(3-chloro-2-ethylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate

tert-butyl (2R)-2-[[4-[3-(3-chloro-2-ethylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate (PubChem CID 155242121) has the molecular formula C30H36ClN5O5 and a molecular weight of 582.10 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[4-[3-(3-chloro-2-ethylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[4-[3-(3-chloro-2-ethylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate
• PubChem CID: 155242121
• Molecular Formula: C30H36ClN5O5
• Molecular Weight: 582.10 g/mol
• Exact Mass: 581.24
• IUPAC Name: tert-butyl (2R)-2-[[4-[3-(3-chloro-2-ethylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate
• SMILES: CCc1c(Cl)cccc1Nc1c(-c2ccncc2OC[C@H]2CN(C(=O)OC(C)(C)C)CCO2)[nH]c2c1C(=O)NCC2
• InChI: InChI=1S/C30H36ClN5O5/c1-5-19-21(31)7-6-8-22(19)34-27-25-23(10-12-33-28(25)37)35-26(27)20-9-11-32-15-24(20)40-17-18-16-36(13-14-39-18)29(38)41-30(2,3)4/h6-9,11,15,18,34-35H,5,10,12-14,16-17H2,1-4H3,(H,33,37)/t18-/m1/s1
• InChIKey: ZUSJSECEWRMUGO-GOSISDBHSA-N
• XLogP: 5.34
• TPSA: 117.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.10
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[4-[3-(3-chloro-2-ethylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[[4-[3-(3-chloro-2-ethylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate (CID 155242121) is tert-butyl (2R)-2-[[4-[3-(3-chloro-2-ethylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[[4-[3-(3-chloro-2-ethylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[[4-[3-(3-chloro-2-ethylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate is CCc1c(Cl)cccc1Nc1c(-c2ccncc2OC[C@H]2CN(C(=O)OC(C)(C)C)CCO2)[nH]c2c1C(=O)NCC2.

What is the InChIKey of tert-butyl (2R)-2-[[4-[3-(3-chloro-2-ethylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate?

The InChIKey is ZUSJSECEWRMUGO-GOSISDBHSA-N. The full InChI is InChI=1S/C30H36ClN5O5/c1-5-19-21(31)7-6-8-22(19)34-27-25-23(10-12-33-28(25)37)35-26(27)20-9-11-32-15-24(20)40-17-18-16-36(13-14-39-18)29(38)41-30(2,3)4/h6-9,11,15,18,34-35H,5,10,12-14,16-17H2,1-4H3,(H,33,37)/t18-/m1/s1.

What are the key properties of tert-butyl (2R)-2-[[4-[3-(3-chloro-2-ethylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate?

tert-butyl (2R)-2-[[4-[3-(3-chloro-2-ethylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate has a molecular weight of 582.10 g/mol, XLogP of 5.34, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[4-[3-(3-chloro-2-ethylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate is sourced from PubChem (CID 155242121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).