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

C38H37FN6O5 — CID 89353554

IUPAC[4-[[(5S,8aS)-1-[(4-fluorophenyl)methylcarbamoyl-prop-2-ynylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N,N-dimethylcarbamate
SMILESC#CCN(C(=O)NCc1ccc(F)cc1)N1CC(=O)N2[C@@H](Cc3ccc(OC(=O)N(C)C)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21
InChIInChI=1S/C38H37FN6O5/c1-4-20-43(37(48)40-22-27-12-16-30(39)17-13-27)44-25-35(46)45-33(21-26-14-18-31(19-15-26)50-38(49)41(2)3)36(47)42(24-34(44)45)23-29-10-7-9-28-8-5-6-11-32(28)29/h1,5-19,33-34H,20-25H2,2-3H3,(H,40,48)/t33-,34+/m0/s1
InChIKeyPZZVECHZRDJLOW-SZAHLOSFSA-N
MW676.75 g/mol
LogP4.22
Rot. Bonds9

About [4-[[(5S,8aS)-1-[(4-fluorophenyl)methylcarbamoyl-prop-2-ynylamino]-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-[(4-fluorophenyl)methylcarbamoyl-prop-2-ynylamino]-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 89353554) has the molecular formula C38H37FN6O5 and a molecular weight of 676.75 g/mol. Its IUPAC name is [4-[[(5S,8aS)-1-[(4-fluorophenyl)methylcarbamoyl-prop-2-ynylamino]-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-[(4-fluorophenyl)methylcarbamoyl-prop-2-ynylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N,N-dimethylcarbamate
PubChem CID89353554
Molecular FormulaC38H37FN6O5
Molecular Weight676.75 g/mol
Exact Mass676.28
IUPAC Name[4-[[(5S,8aS)-1-[(4-fluorophenyl)methylcarbamoyl-prop-2-ynylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N,N-dimethylcarbamate
SMILESC#CCN(C(=O)NCc1ccc(F)cc1)N1CC(=O)N2[C@@H](Cc3ccc(OC(=O)N(C)C)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21
InChIInChI=1S/C38H37FN6O5/c1-4-20-43(37(48)40-22-27-12-16-30(39)17-13-27)44-25-35(46)45-33(21-26-14-18-31(19-15-26)50-38(49)41(2)3)36(47)42(24-34(44)45)23-29-10-7-9-28-8-5-6-11-32(28)29/h1,5-19,33-34H,20-25H2,2-3H3,(H,40,48)/t33-,34+/m0/s1
InChIKeyPZZVECHZRDJLOW-SZAHLOSFSA-N
XLogP4.22
TPSA105.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.75
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[[(5S,8aS)-1-[(4-fluorophenyl)methylcarbamoyl-prop-2-ynylamino]-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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Related Compounds

1-[(5S,8aS)-5-[[4-(methanesulfonamido)phenyl]methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-ynylurea
CID 118929525
[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
[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
1-[(5S,8aS)-5-benzyl-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-methylurea
CID 16725423
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-fluorophenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-prop-2-ynylurea
CID 118929470
1-[(5S,8aS)-5-[[4-(2-hydroxyethoxy)phenyl]methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propylurea
CID 70993110
1-[(5S,8aS)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-5-[[4-(3-oxoprop-1-ynyl)phenyl]methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-(cyanomethyl)-3-[(4-fluorophenyl)methyl]urea
CID 118929402
1-[(5S,8aS)-5-[(4-aminophenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-propylurea
CID 89353630
1-[(5S,8aS)-5-[(4-aminophenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorophenyl)methyl]-1-methylurea
CID 16657775
1-[(5S,8aS)-5-[(4-methoxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-propylurea
CID 70993169
1-[(5S,8aS)-5-[(3,4-dihydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-prop-2-ynylurea
CID 16657705
1-[(5S,8aS)-5-benzyl-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-prop-2-enylurea
CID 16725486

Frequently Asked Questions

What is the IUPAC name of [4-[[(5S,8aS)-1-[(4-fluorophenyl)methylcarbamoyl-prop-2-ynylamino]-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-[(4-fluorophenyl)methylcarbamoyl-prop-2-ynylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N,N-dimethylcarbamate (CID 89353554) is [4-[[(5S,8aS)-1-[(4-fluorophenyl)methylcarbamoyl-prop-2-ynylamino]-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-[(4-fluorophenyl)methylcarbamoyl-prop-2-ynylamino]-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-[(4-fluorophenyl)methylcarbamoyl-prop-2-ynylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl] N,N-dimethylcarbamate is C#CCN(C(=O)NCc1ccc(F)cc1)N1CC(=O)N2[C@@H](Cc3ccc(OC(=O)N(C)C)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21.
What is the InChIKey of [4-[[(5S,8aS)-1-[(4-fluorophenyl)methylcarbamoyl-prop-2-ynylamino]-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 PZZVECHZRDJLOW-SZAHLOSFSA-N. The full InChI is InChI=1S/C38H37FN6O5/c1-4-20-43(37(48)40-22-27-12-16-30(39)17-13-27)44-25-35(46)45-33(21-26-14-18-31(19-15-26)50-38(49)41(2)3)36(47)42(24-34(44)45)23-29-10-7-9-28-8-5-6-11-32(28)29/h1,5-19,33-34H,20-25H2,2-3H3,(H,40,48)/t33-,34+/m0/s1.
What are the key properties of [4-[[(5S,8aS)-1-[(4-fluorophenyl)methylcarbamoyl-prop-2-ynylamino]-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-[(4-fluorophenyl)methylcarbamoyl-prop-2-ynylamino]-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 676.75 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(5S,8aS)-1-[(4-fluorophenyl)methylcarbamoyl-prop-2-ynylamino]-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 89353554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).