[4-[[(5S,8aS)-1-[(4-chloro-3-iodophenyl)methylcarbamoyl-methylamino]-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

C38H41ClIN7O5 — CID 89353774

IUPAC[4-[[(5S,8aS)-1-[(4-chloro-3-iodophenyl)methylcarbamoyl-methylamino]-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(C)C(=O)NCc2ccc(Cl)c(I)c2)cc1
InChIInChI=1S/C38H41ClIN7O5/c1-43(2)18-17-41-38(51)52-29-14-11-25(12-15-29)20-33-36(49)45(22-28-9-6-8-27-7-4-5-10-30(27)28)23-34-46(24-35(48)47(33)34)44(3)37(50)42-21-26-13-16-31(39)32(40)19-26/h4-16,19,33-34H,17-18,20-24H2,1-3H3,(H,41,51)(H,42,50)/t33-,34+/m0/s1
InChIKeyKTPYRABXTHUCFG-SZAHLOSFSA-N
MW838.15 g/mol
LogP4.93
Rot. Bonds11

About [4-[[(5S,8aS)-1-[(4-chloro-3-iodophenyl)methylcarbamoyl-methylamino]-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-[(4-chloro-3-iodophenyl)methylcarbamoyl-methylamino]-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 89353774) has the molecular formula C38H41ClIN7O5 and a molecular weight of 838.15 g/mol. Its IUPAC name is [4-[[(5S,8aS)-1-[(4-chloro-3-iodophenyl)methylcarbamoyl-methylamino]-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-[(4-chloro-3-iodophenyl)methylcarbamoyl-methylamino]-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 CID89353774
Molecular FormulaC38H41ClIN7O5
Molecular Weight838.15 g/mol
Exact Mass837.19
IUPAC Name[4-[[(5S,8aS)-1-[(4-chloro-3-iodophenyl)methylcarbamoyl-methylamino]-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(C)C(=O)NCc2ccc(Cl)c(I)c2)cc1
InChIInChI=1S/C38H41ClIN7O5/c1-43(2)18-17-41-38(51)52-29-14-11-25(12-15-29)20-33-36(49)45(22-28-9-6-8-27-7-4-5-10-30(27)28)23-34-46(24-35(48)47(33)34)44(3)37(50)42-21-26-13-16-31(39)32(40)19-26/h4-16,19,33-34H,17-18,20-24H2,1-3H3,(H,41,51)(H,42,50)/t33-,34+/m0/s1
InChIKeyKTPYRABXTHUCFG-SZAHLOSFSA-N
XLogP4.93
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500838.15
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[[(5S,8aS)-1-[(4-chloro-3-iodophenyl)methylcarbamoyl-methylamino]-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-[(4-chloro-3-iodophenyl)methylcarbamoyl-methylamino]-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-[(4-chloro-3-iodophenyl)methylcarbamoyl-methylamino]-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 89353774) is [4-[[(5S,8aS)-1-[(4-chloro-3-iodophenyl)methylcarbamoyl-methylamino]-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-[(4-chloro-3-iodophenyl)methylcarbamoyl-methylamino]-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-[(4-chloro-3-iodophenyl)methylcarbamoyl-methylamino]-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(C)C(=O)NCc2ccc(Cl)c(I)c2)cc1.
What is the InChIKey of [4-[[(5S,8aS)-1-[(4-chloro-3-iodophenyl)methylcarbamoyl-methylamino]-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 KTPYRABXTHUCFG-SZAHLOSFSA-N. The full InChI is InChI=1S/C38H41ClIN7O5/c1-43(2)18-17-41-38(51)52-29-14-11-25(12-15-29)20-33-36(49)45(22-28-9-6-8-27-7-4-5-10-30(27)28)23-34-46(24-35(48)47(33)34)44(3)37(50)42-21-26-13-16-31(39)32(40)19-26/h4-16,19,33-34H,17-18,20-24H2,1-3H3,(H,41,51)(H,42,50)/t33-,34+/m0/s1.
What are the key properties of [4-[[(5S,8aS)-1-[(4-chloro-3-iodophenyl)methylcarbamoyl-methylamino]-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-[(4-chloro-3-iodophenyl)methylcarbamoyl-methylamino]-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 838.15 g/mol, XLogP of 4.93, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(5S,8aS)-1-[(4-chloro-3-iodophenyl)methylcarbamoyl-methylamino]-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 89353774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).