[4-[[(5S,8aS)-1-[cyanomethyl-[(4-fluorophenyl)methylcarbamoyl]amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate

C39H41FN8O5 — CID 89301145

IUPAC[4-[[(5S,8aS)-1-[cyanomethyl-[(4-fluorophenyl)methylcarbamoyl]amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate
SMILESCN(C)CCNC(=O)Oc1ccc(C[C@H]2C(=O)N(Cc3cccc4ccccc34)C[C@H]3N2C(=O)CN3N(CC#N)C(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C39H41FN8O5/c1-44(2)21-19-42-39(52)53-32-16-12-27(13-17-32)22-34-37(50)45(24-30-8-5-7-29-6-3-4-9-33(29)30)25-35-47(26-36(49)48(34)35)46(20-18-41)38(51)43-23-28-10-14-31(40)15-11-28/h3-17,34-35H,19-26H2,1-2H3,(H,42,52)(H,43,51)/t34-,35+/m0/s1
InChIKeyJREQCGXCPASAKW-OIDHKYIRSA-N
MW720.81 g/mol
LogP3.70
Rot. Bonds12

About [4-[[(5S,8aS)-1-[cyanomethyl-[(4-fluorophenyl)methylcarbamoyl]amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate

[4-[[(5S,8aS)-1-[cyanomethyl-[(4-fluorophenyl)methylcarbamoyl]amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate (PubChem CID 89301145) has the molecular formula C39H41FN8O5 and a molecular weight of 720.81 g/mol. Its IUPAC name is [4-[[(5S,8aS)-1-[cyanomethyl-[(4-fluorophenyl)methylcarbamoyl]amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate.

Molecular Properties

Compound Name[4-[[(5S,8aS)-1-[cyanomethyl-[(4-fluorophenyl)methylcarbamoyl]amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate
PubChem CID89301145
Molecular FormulaC39H41FN8O5
Molecular Weight720.81 g/mol
Exact Mass720.32
IUPAC Name[4-[[(5S,8aS)-1-[cyanomethyl-[(4-fluorophenyl)methylcarbamoyl]amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate
SMILESCN(C)CCNC(=O)Oc1ccc(C[C@H]2C(=O)N(Cc3cccc4ccccc34)C[C@H]3N2C(=O)CN3N(CC#N)C(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C39H41FN8O5/c1-44(2)21-19-42-39(52)53-32-16-12-27(13-17-32)22-34-37(50)45(24-30-8-5-7-29-6-3-4-9-33(29)30)25-35-47(26-36(49)48(34)35)46(20-18-41)38(51)43-23-28-10-14-31(40)15-11-28/h3-17,34-35H,19-26H2,1-2H3,(H,42,52)(H,43,51)/t34-,35+/m0/s1
InChIKeyJREQCGXCPASAKW-OIDHKYIRSA-N
XLogP3.70
TPSA141.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.81
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[[(5S,8aS)-1-[cyanomethyl-[(4-fluorophenyl)methylcarbamoyl]amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[(5S,8aS)-1-[cyanomethyl-[(4-fluorophenyl)methylcarbamoyl]amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate?
The IUPAC name of [4-[[(5S,8aS)-1-[cyanomethyl-[(4-fluorophenyl)methylcarbamoyl]amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate (CID 89301145) is [4-[[(5S,8aS)-1-[cyanomethyl-[(4-fluorophenyl)methylcarbamoyl]amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate.
What is the SMILES notation for [4-[[(5S,8aS)-1-[cyanomethyl-[(4-fluorophenyl)methylcarbamoyl]amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate?
The canonical SMILES for [4-[[(5S,8aS)-1-[cyanomethyl-[(4-fluorophenyl)methylcarbamoyl]amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate is CN(C)CCNC(=O)Oc1ccc(C[C@H]2C(=O)N(Cc3cccc4ccccc34)C[C@H]3N2C(=O)CN3N(CC#N)C(=O)NCc2ccc(F)cc2)cc1.
What is the InChIKey of [4-[[(5S,8aS)-1-[cyanomethyl-[(4-fluorophenyl)methylcarbamoyl]amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate?
The InChIKey is JREQCGXCPASAKW-OIDHKYIRSA-N. The full InChI is InChI=1S/C39H41FN8O5/c1-44(2)21-19-42-39(52)53-32-16-12-27(13-17-32)22-34-37(50)45(24-30-8-5-7-29-6-3-4-9-33(29)30)25-35-47(26-36(49)48(34)35)46(20-18-41)38(51)43-23-28-10-14-31(40)15-11-28/h3-17,34-35H,19-26H2,1-2H3,(H,42,52)(H,43,51)/t34-,35+/m0/s1.
What are the key properties of [4-[[(5S,8aS)-1-[cyanomethyl-[(4-fluorophenyl)methylcarbamoyl]amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate?
[4-[[(5S,8aS)-1-[cyanomethyl-[(4-fluorophenyl)methylcarbamoyl]amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate has a molecular weight of 720.81 g/mol, XLogP of 3.70, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(5S,8aS)-1-[cyanomethyl-[(4-fluorophenyl)methylcarbamoyl]amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N-[2-(dimethylamino)ethyl]carbamate is sourced from PubChem (CID 89301145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).