tert-butyl N-[1-[[7-[(4-chlorophenyl)methylcarbamoyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]cyclopropyl]-N-methylcarbamate

C26H31ClN4O5 — CID 153461510

IUPACtert-butyl N-[1-[[7-[(4-chlorophenyl)methylcarbamoyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]cyclopropyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1(CN2CCn3c(ccc(C(=O)NCc4ccc(Cl)cc4)c3=O)C2=O)CC1
InChIInChI=1S/C26H31ClN4O5/c1-25(2,3)36-24(35)29(4)26(11-12-26)16-30-13-14-31-20(23(30)34)10-9-19(22(31)33)21(32)28-15-17-5-7-18(27)8-6-17/h5-10H,11-16H2,1-4H3,(H,28,32)
InChIKeySMELXWLZRQKKMV-UHFFFAOYSA-N
MW515.01 g/mol
LogP3.29
Rot. Bonds6

About tert-butyl N-[1-[[7-[(4-chlorophenyl)methylcarbamoyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]cyclopropyl]-N-methylcarbamate

tert-butyl N-[1-[[7-[(4-chlorophenyl)methylcarbamoyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]cyclopropyl]-N-methylcarbamate (PubChem CID 153461510) has the molecular formula C26H31ClN4O5 and a molecular weight of 515.01 g/mol. Its IUPAC name is tert-butyl N-[1-[[7-[(4-chlorophenyl)methylcarbamoyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]cyclopropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[7-[(4-chlorophenyl)methylcarbamoyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]cyclopropyl]-N-methylcarbamate
PubChem CID153461510
Molecular FormulaC26H31ClN4O5
Molecular Weight515.01 g/mol
Exact Mass514.20
IUPAC Nametert-butyl N-[1-[[7-[(4-chlorophenyl)methylcarbamoyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]cyclopropyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1(CN2CCn3c(ccc(C(=O)NCc4ccc(Cl)cc4)c3=O)C2=O)CC1
InChIInChI=1S/C26H31ClN4O5/c1-25(2,3)36-24(35)29(4)26(11-12-26)16-30-13-14-31-20(23(30)34)10-9-19(22(31)33)21(32)28-15-17-5-7-18(27)8-6-17/h5-10H,11-16H2,1-4H3,(H,28,32)
InChIKeySMELXWLZRQKKMV-UHFFFAOYSA-N
XLogP3.29
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.01
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[[7-[(4-chlorophenyl)methylcarbamoyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]cyclopropyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[7-[(4-chlorophenyl)methylcarbamoyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]cyclopropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[[7-[(4-chlorophenyl)methylcarbamoyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]cyclopropyl]-N-methylcarbamate (CID 153461510) is tert-butyl N-[1-[[7-[(4-chlorophenyl)methylcarbamoyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]cyclopropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[[7-[(4-chlorophenyl)methylcarbamoyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]cyclopropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[[7-[(4-chlorophenyl)methylcarbamoyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]cyclopropyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1(CN2CCn3c(ccc(C(=O)NCc4ccc(Cl)cc4)c3=O)C2=O)CC1.
What is the InChIKey of tert-butyl N-[1-[[7-[(4-chlorophenyl)methylcarbamoyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]cyclopropyl]-N-methylcarbamate?
The InChIKey is SMELXWLZRQKKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O5/c1-25(2,3)36-24(35)29(4)26(11-12-26)16-30-13-14-31-20(23(30)34)10-9-19(22(31)33)21(32)28-15-17-5-7-18(27)8-6-17/h5-10H,11-16H2,1-4H3,(H,28,32).
What are the key properties of tert-butyl N-[1-[[7-[(4-chlorophenyl)methylcarbamoyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]cyclopropyl]-N-methylcarbamate?
tert-butyl N-[1-[[7-[(4-chlorophenyl)methylcarbamoyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]cyclopropyl]-N-methylcarbamate has a molecular weight of 515.01 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[7-[(4-chlorophenyl)methylcarbamoyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]methyl]cyclopropyl]-N-methylcarbamate is sourced from PubChem (CID 153461510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).