[4-[[(5S,8aS)-1-[(3,4-dichlorophenyl)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

C38H41Cl2N7O5 — CID 89168730

About [4-[[(5S,8aS)-1-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)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 89168730) has the molecular formula C38H41Cl2N7O5 and a molecular weight of 746.70 g/mol. Its IUPAC name is [4-[[(5S,8aS)-1-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)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: 89168730
• Molecular Formula: C38H41Cl2N7O5
• Molecular Weight: 746.70 g/mol
• Exact Mass: 745.25
• IUPAC Name: [4-[[(5S,8aS)-1-[(3,4-dichlorophenyl)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
• SMILES: CN(C)CCNC(=O)Oc1ccc(C[C@H]2C(=O)N(Cc3cccc4ccccc34)C[C@H]3N2C(=O)CN3N(C)C(=O)NCc2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C38H41Cl2N7O5/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
• InChIKey: XKIUFONNOFGFKL-SZAHLOSFSA-N
• XLogP: 4.98
• TPSA: 117.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	746.70
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[[(5S,8aS)-1-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)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 89168730) is [4-[[(5S,8aS)-1-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)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(Cl)c2)cc1.

What is the InChIKey of [4-[[(5S,8aS)-1-[(3,4-dichlorophenyl)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 XKIUFONNOFGFKL-SZAHLOSFSA-N. The full InChI is InChI=1S/C38H41Cl2N7O5/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-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)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 746.70 g/mol, XLogP of 4.98, 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-[(3,4-dichlorophenyl)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 89168730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).