tert-butyl 7-bromo-6-(3,4-dimethoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate

C29H35BrN4O6 — CID 154640975

IUPACtert-butyl 7-bromo-6-(3,4-dimethoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate
SMILESCOc1ccc(-c2c(Br)c3nc(C4=CCN(C(=O)OC(C)(C)C)CC4)cnc3n2C(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C29H35BrN4O6/c1-28(2,3)39-26(35)33-13-11-17(12-14-33)19-16-31-25-23(32-19)22(30)24(34(25)27(36)40-29(4,5)6)18-9-10-20(37-7)21(15-18)38-8/h9-11,15-16H,12-14H2,1-8H3
InChIKeySHVFJPVSSIDQEU-UHFFFAOYSA-N
MW615.53 g/mol
LogP6.69
Rot. Bonds4

About tert-butyl 7-bromo-6-(3,4-dimethoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate

tert-butyl 7-bromo-6-(3,4-dimethoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate (PubChem CID 154640975) has the molecular formula C29H35BrN4O6 and a molecular weight of 615.53 g/mol. Its IUPAC name is tert-butyl 7-bromo-6-(3,4-dimethoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-bromo-6-(3,4-dimethoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate
PubChem CID154640975
Molecular FormulaC29H35BrN4O6
Molecular Weight615.53 g/mol
Exact Mass614.17
IUPAC Nametert-butyl 7-bromo-6-(3,4-dimethoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate
SMILESCOc1ccc(-c2c(Br)c3nc(C4=CCN(C(=O)OC(C)(C)C)CC4)cnc3n2C(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C29H35BrN4O6/c1-28(2,3)39-26(35)33-13-11-17(12-14-33)19-16-31-25-23(32-19)22(30)24(34(25)27(36)40-29(4,5)6)18-9-10-20(37-7)21(15-18)38-8/h9-11,15-16H,12-14H2,1-8H3
InChIKeySHVFJPVSSIDQEU-UHFFFAOYSA-N
XLogP6.69
TPSA105.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.53
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 7-bromo-6-(3,4-dimethoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 6-(3,4-dimethoxyphenyl)-7-ethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate
CID 155161107
tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90326965
tert-butyl 4-(6-formyl-5-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 165370822
tert-butyl 4-(6-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154620521
tert-butyl 4-(5-bromopyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122482495
tert-butyl 4-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 121409563
tert-butyl 4-pyrimidin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142573654
tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155425853
tert-butyl 4-[6-[hydroxy(methyl)amino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 123296836
methyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate
CID 67125893
tert-butyl 4-(5-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 70915305
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-bromo-6-(3,4-dimethoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 7-bromo-6-(3,4-dimethoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate (CID 154640975) is tert-butyl 7-bromo-6-(3,4-dimethoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 7-bromo-6-(3,4-dimethoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 7-bromo-6-(3,4-dimethoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate is COc1ccc(-c2c(Br)c3nc(C4=CCN(C(=O)OC(C)(C)C)CC4)cnc3n2C(=O)OC(C)(C)C)cc1OC.
What is the InChIKey of tert-butyl 7-bromo-6-(3,4-dimethoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate?
The InChIKey is SHVFJPVSSIDQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrN4O6/c1-28(2,3)39-26(35)33-13-11-17(12-14-33)19-16-31-25-23(32-19)22(30)24(34(25)27(36)40-29(4,5)6)18-9-10-20(37-7)21(15-18)38-8/h9-11,15-16H,12-14H2,1-8H3.
What are the key properties of tert-butyl 7-bromo-6-(3,4-dimethoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate?
tert-butyl 7-bromo-6-(3,4-dimethoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate has a molecular weight of 615.53 g/mol, XLogP of 6.69, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-bromo-6-(3,4-dimethoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate is sourced from PubChem (CID 154640975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).