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

C37H35Cl2N7O5 — CID 89301163

IUPAC[4-[[(5S,8aS)-1-[cyanomethyl-[(3,4-dichlorophenyl)methylcarbamoyl]amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc(C[C@H]2C(=O)N(Cc3cccc4ccccc34)C[C@H]3N2C(=O)CN3N(CC#N)C(=O)NCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C37H35Cl2N7O5/c1-42(2)37(50)51-28-13-10-24(11-14-28)19-32-35(48)43(21-27-8-5-7-26-6-3-4-9-29(26)27)22-33-45(23-34(47)46(32)33)44(17-16-40)36(49)41-20-25-12-15-30(38)31(39)18-25/h3-15,18,32-33H,17,19-23H2,1-2H3,(H,41,49)/t32-,33+/m0/s1
InChIKeyIGBIBRDQJFRAHP-JHOUSYSJSA-N
MW728.64 g/mol
LogP5.28
Rot. Bonds9

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

[4-[[(5S,8aS)-1-[cyanomethyl-[(3,4-dichlorophenyl)methylcarbamoyl]amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N,N-dimethylcarbamate (PubChem CID 89301163) has the molecular formula C37H35Cl2N7O5 and a molecular weight of 728.64 g/mol. Its IUPAC name is [4-[[(5S,8aS)-1-[cyanomethyl-[(3,4-dichlorophenyl)methylcarbamoyl]amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-[[(5S,8aS)-1-[cyanomethyl-[(3,4-dichlorophenyl)methylcarbamoyl]amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N,N-dimethylcarbamate
PubChem CID89301163
Molecular FormulaC37H35Cl2N7O5
Molecular Weight728.64 g/mol
Exact Mass727.21
IUPAC Name[4-[[(5S,8aS)-1-[cyanomethyl-[(3,4-dichlorophenyl)methylcarbamoyl]amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc(C[C@H]2C(=O)N(Cc3cccc4ccccc34)C[C@H]3N2C(=O)CN3N(CC#N)C(=O)NCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C37H35Cl2N7O5/c1-42(2)37(50)51-28-13-10-24(11-14-28)19-32-35(48)43(21-27-8-5-7-26-6-3-4-9-29(26)27)22-33-45(23-34(47)46(32)33)44(17-16-40)36(49)41-20-25-12-15-30(38)31(39)18-25/h3-15,18,32-33H,17,19-23H2,1-2H3,(H,41,49)/t32-,33+/m0/s1
InChIKeyIGBIBRDQJFRAHP-JHOUSYSJSA-N
XLogP5.28
TPSA129.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.64
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[(5S,8aS)-1-[cyanomethyl-[(3,4-dichlorophenyl)methylcarbamoyl]amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N,N-dimethylcarbamate?
The IUPAC name of [4-[[(5S,8aS)-1-[cyanomethyl-[(3,4-dichlorophenyl)methylcarbamoyl]amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N,N-dimethylcarbamate (CID 89301163) is [4-[[(5S,8aS)-1-[cyanomethyl-[(3,4-dichlorophenyl)methylcarbamoyl]amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-[[(5S,8aS)-1-[cyanomethyl-[(3,4-dichlorophenyl)methylcarbamoyl]amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [4-[[(5S,8aS)-1-[cyanomethyl-[(3,4-dichlorophenyl)methylcarbamoyl]amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1ccc(C[C@H]2C(=O)N(Cc3cccc4ccccc34)C[C@H]3N2C(=O)CN3N(CC#N)C(=O)NCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of [4-[[(5S,8aS)-1-[cyanomethyl-[(3,4-dichlorophenyl)methylcarbamoyl]amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N,N-dimethylcarbamate?
The InChIKey is IGBIBRDQJFRAHP-JHOUSYSJSA-N. The full InChI is InChI=1S/C37H35Cl2N7O5/c1-42(2)37(50)51-28-13-10-24(11-14-28)19-32-35(48)43(21-27-8-5-7-26-6-3-4-9-29(26)27)22-33-45(23-34(47)46(32)33)44(17-16-40)36(49)41-20-25-12-15-30(38)31(39)18-25/h3-15,18,32-33H,17,19-23H2,1-2H3,(H,41,49)/t32-,33+/m0/s1.
What are the key properties of [4-[[(5S,8aS)-1-[cyanomethyl-[(3,4-dichlorophenyl)methylcarbamoyl]amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N,N-dimethylcarbamate?
[4-[[(5S,8aS)-1-[cyanomethyl-[(3,4-dichlorophenyl)methylcarbamoyl]amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N,N-dimethylcarbamate has a molecular weight of 728.64 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(5S,8aS)-1-[cyanomethyl-[(3,4-dichlorophenyl)methylcarbamoyl]amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 89301163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).