tert-butyl N-[(3-chlorophenyl)-[4-(1,4-dioxo-6,7-dihydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)cyclohexyl]methyl]carbamate

C25H32ClN3O4 — CID 69041166

IUPACtert-butyl N-[(3-chlorophenyl)-[4-(1,4-dioxo-6,7-dihydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1cccc(Cl)c1)C1CCC(N2CC(=O)N3CCC=C3C2=O)CC1
InChIInChI=1S/C25H32ClN3O4/c1-25(2,3)33-24(32)27-22(17-6-4-7-18(26)14-17)16-9-11-19(12-10-16)29-15-21(30)28-13-5-8-20(28)23(29)31/h4,6-8,14,16,19,22H,5,9-13,15H2,1-3H3,(H,27,32)
InChIKeyFVCKAFBCTPQTRE-UHFFFAOYSA-N
MW474.00 g/mol
LogP4.42
Rot. Bonds4

About tert-butyl N-[(3-chlorophenyl)-[4-(1,4-dioxo-6,7-dihydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)cyclohexyl]methyl]carbamate

tert-butyl N-[(3-chlorophenyl)-[4-(1,4-dioxo-6,7-dihydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)cyclohexyl]methyl]carbamate (PubChem CID 69041166) has the molecular formula C25H32ClN3O4 and a molecular weight of 474.00 g/mol. Its IUPAC name is tert-butyl N-[(3-chlorophenyl)-[4-(1,4-dioxo-6,7-dihydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-chlorophenyl)-[4-(1,4-dioxo-6,7-dihydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)cyclohexyl]methyl]carbamate
PubChem CID69041166
Molecular FormulaC25H32ClN3O4
Molecular Weight474.00 g/mol
Exact Mass473.21
IUPAC Nametert-butyl N-[(3-chlorophenyl)-[4-(1,4-dioxo-6,7-dihydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1cccc(Cl)c1)C1CCC(N2CC(=O)N3CCC=C3C2=O)CC1
InChIInChI=1S/C25H32ClN3O4/c1-25(2,3)33-24(32)27-22(17-6-4-7-18(26)14-17)16-9-11-19(12-10-16)29-15-21(30)28-13-5-8-20(28)23(29)31/h4,6-8,14,16,19,22H,5,9-13,15H2,1-3H3,(H,27,32)
InChIKeyFVCKAFBCTPQTRE-UHFFFAOYSA-N
XLogP4.42
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.00
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-chlorophenyl)-[4-(1,4-dioxo-6,7-dihydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(3-chlorophenyl)-[4-(1,4-dioxo-6,7-dihydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)cyclohexyl]methyl]carbamate (CID 69041166) is tert-butyl N-[(3-chlorophenyl)-[4-(1,4-dioxo-6,7-dihydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-chlorophenyl)-[4-(1,4-dioxo-6,7-dihydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-chlorophenyl)-[4-(1,4-dioxo-6,7-dihydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NC(c1cccc(Cl)c1)C1CCC(N2CC(=O)N3CCC=C3C2=O)CC1.
What is the InChIKey of tert-butyl N-[(3-chlorophenyl)-[4-(1,4-dioxo-6,7-dihydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)cyclohexyl]methyl]carbamate?
The InChIKey is FVCKAFBCTPQTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O4/c1-25(2,3)33-24(32)27-22(17-6-4-7-18(26)14-17)16-9-11-19(12-10-16)29-15-21(30)28-13-5-8-20(28)23(29)31/h4,6-8,14,16,19,22H,5,9-13,15H2,1-3H3,(H,27,32).
What are the key properties of tert-butyl N-[(3-chlorophenyl)-[4-(1,4-dioxo-6,7-dihydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)cyclohexyl]methyl]carbamate?
tert-butyl N-[(3-chlorophenyl)-[4-(1,4-dioxo-6,7-dihydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)cyclohexyl]methyl]carbamate has a molecular weight of 474.00 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-chlorophenyl)-[4-(1,4-dioxo-6,7-dihydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)cyclohexyl]methyl]carbamate is sourced from PubChem (CID 69041166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).