tert-butyl N-[[3-[1-[[2-(2-ethoxyethyl)phenyl]carbamoyl]pyrrolo[1,2-a]pyrazin-3-yl]phenyl]methyl]carbamate

C30H34N4O4 — CID 139575997

IUPACtert-butyl N-[[3-[1-[[2-(2-ethoxyethyl)phenyl]carbamoyl]pyrrolo[1,2-a]pyrazin-3-yl]phenyl]methyl]carbamate
SMILESCCOCCc1ccccc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)cn2cccc12
InChIInChI=1S/C30H34N4O4/c1-5-37-17-15-22-11-6-7-13-24(22)33-28(35)27-26-14-9-16-34(26)20-25(32-27)23-12-8-10-21(18-23)19-31-29(36)38-30(2,3)4/h6-14,16,18,20H,5,15,17,19H2,1-4H3,(H,31,36)(H,33,35)
InChIKeyAHLXDEBTUUIPGL-UHFFFAOYSA-N
MW514.63 g/mol
LogP5.86
Rot. Bonds9

About tert-butyl N-[[3-[1-[[2-(2-ethoxyethyl)phenyl]carbamoyl]pyrrolo[1,2-a]pyrazin-3-yl]phenyl]methyl]carbamate

tert-butyl N-[[3-[1-[[2-(2-ethoxyethyl)phenyl]carbamoyl]pyrrolo[1,2-a]pyrazin-3-yl]phenyl]methyl]carbamate (PubChem CID 139575997) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is tert-butyl N-[[3-[1-[[2-(2-ethoxyethyl)phenyl]carbamoyl]pyrrolo[1,2-a]pyrazin-3-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[1-[[2-(2-ethoxyethyl)phenyl]carbamoyl]pyrrolo[1,2-a]pyrazin-3-yl]phenyl]methyl]carbamate
PubChem CID139575997
Molecular FormulaC30H34N4O4
Molecular Weight514.63 g/mol
Exact Mass514.26
IUPAC Nametert-butyl N-[[3-[1-[[2-(2-ethoxyethyl)phenyl]carbamoyl]pyrrolo[1,2-a]pyrazin-3-yl]phenyl]methyl]carbamate
SMILESCCOCCc1ccccc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)cn2cccc12
InChIInChI=1S/C30H34N4O4/c1-5-37-17-15-22-11-6-7-13-24(22)33-28(35)27-26-14-9-16-34(26)20-25(32-27)23-12-8-10-21(18-23)19-31-29(36)38-30(2,3)4/h6-14,16,18,20H,5,15,17,19H2,1-4H3,(H,31,36)(H,33,35)
InChIKeyAHLXDEBTUUIPGL-UHFFFAOYSA-N
XLogP5.86
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[1-[[2-(2-ethoxyethyl)phenyl]carbamoyl]pyrrolo[1,2-a]pyrazin-3-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[1-[[2-(2-ethoxyethyl)phenyl]carbamoyl]pyrrolo[1,2-a]pyrazin-3-yl]phenyl]methyl]carbamate (CID 139575997) is tert-butyl N-[[3-[1-[[2-(2-ethoxyethyl)phenyl]carbamoyl]pyrrolo[1,2-a]pyrazin-3-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[1-[[2-(2-ethoxyethyl)phenyl]carbamoyl]pyrrolo[1,2-a]pyrazin-3-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[1-[[2-(2-ethoxyethyl)phenyl]carbamoyl]pyrrolo[1,2-a]pyrazin-3-yl]phenyl]methyl]carbamate is CCOCCc1ccccc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)cn2cccc12.
What is the InChIKey of tert-butyl N-[[3-[1-[[2-(2-ethoxyethyl)phenyl]carbamoyl]pyrrolo[1,2-a]pyrazin-3-yl]phenyl]methyl]carbamate?
The InChIKey is AHLXDEBTUUIPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-5-37-17-15-22-11-6-7-13-24(22)33-28(35)27-26-14-9-16-34(26)20-25(32-27)23-12-8-10-21(18-23)19-31-29(36)38-30(2,3)4/h6-14,16,18,20H,5,15,17,19H2,1-4H3,(H,31,36)(H,33,35).
What are the key properties of tert-butyl N-[[3-[1-[[2-(2-ethoxyethyl)phenyl]carbamoyl]pyrrolo[1,2-a]pyrazin-3-yl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[1-[[2-(2-ethoxyethyl)phenyl]carbamoyl]pyrrolo[1,2-a]pyrazin-3-yl]phenyl]methyl]carbamate has a molecular weight of 514.63 g/mol, XLogP of 5.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[1-[[2-(2-ethoxyethyl)phenyl]carbamoyl]pyrrolo[1,2-a]pyrazin-3-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 139575997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).