1-[(5S,8aS)-5-[(4-methyl-4-nitrocyclohexa-1,5-dien-1-yl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-propylurea

C36H38Cl2N6O5 — CID 71189445

IUPAC1-[(5S,8aS)-5-[(4-methyl-4-nitrocyclohexa-1,5-dien-1-yl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-propylurea
SMILESCCCN(C(=O)NCc1ccc(Cl)c(Cl)c1)N1CC(=O)N2[C@@H](CC3=CCC(C)([N+](=O)[O-])C=C3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21
InChIInChI=1S/C36H38Cl2N6O5/c1-3-17-41(35(47)39-20-25-11-12-29(37)30(38)18-25)42-23-33(45)43-31(19-24-13-15-36(2,16-14-24)44(48)49)34(46)40(22-32(42)43)21-27-9-6-8-26-7-4-5-10-28(26)27/h4-15,18,31-32H,3,16-17,19-23H2,1-2H3,(H,39,47)/t31-,32+,36?/m0/s1
InChIKeyLNUQHBUZPXJFSP-CIDUPMPKSA-N
MW705.64 g/mol
LogP6.18
Rot. Bonds10

About 1-[(5S,8aS)-5-[(4-methyl-4-nitrocyclohexa-1,5-dien-1-yl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-propylurea

1-[(5S,8aS)-5-[(4-methyl-4-nitrocyclohexa-1,5-dien-1-yl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-propylurea (PubChem CID 71189445) has the molecular formula C36H38Cl2N6O5 and a molecular weight of 705.64 g/mol. Its IUPAC name is 1-[(5S,8aS)-5-[(4-methyl-4-nitrocyclohexa-1,5-dien-1-yl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-propylurea.

Molecular Properties

Compound Name1-[(5S,8aS)-5-[(4-methyl-4-nitrocyclohexa-1,5-dien-1-yl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-propylurea
PubChem CID71189445
Molecular FormulaC36H38Cl2N6O5
Molecular Weight705.64 g/mol
Exact Mass704.23
IUPAC Name1-[(5S,8aS)-5-[(4-methyl-4-nitrocyclohexa-1,5-dien-1-yl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-propylurea
SMILESCCCN(C(=O)NCc1ccc(Cl)c(Cl)c1)N1CC(=O)N2[C@@H](CC3=CCC(C)([N+](=O)[O-])C=C3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21
InChIInChI=1S/C36H38Cl2N6O5/c1-3-17-41(35(47)39-20-25-11-12-29(37)30(38)18-25)42-23-33(45)43-31(19-24-13-15-36(2,16-14-24)44(48)49)34(46)40(22-32(42)43)21-27-9-6-8-26-7-4-5-10-28(26)27/h4-15,18,31-32H,3,16-17,19-23H2,1-2H3,(H,39,47)/t31-,32+,36?/m0/s1
InChIKeyLNUQHBUZPXJFSP-CIDUPMPKSA-N
XLogP6.18
TPSA119.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.64
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(8aS)-5-[(4-hydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-propylurea
CID 71189306
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)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(3-amino-4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-propylurea
CID 89301821
1-[(5S,8aS)-5-benzyl-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-propan-2-ylurea
CID 16725548
1-[(5S,8aS)-7-[(2-amino-1,3-benzothiazol-4-yl)methyl]-5-[(4-methoxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-propylurea
CID 89168583
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-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-1-propylurea
CID 70993142
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-hydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-methyl-1-propylurea
CID 16725634
1-[(5S,8aS)-5-[(4-hydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-propan-2-ylurea
CID 16725713
1-[(5S,8aS)-5-(1-benzofuran-5-ylmethyl)-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-prop-2-enylurea
CID 89168616
N-[4-[[(5S,8aS)-1-[benzylcarbamoyl(propyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide
CID 16656945
[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

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8aS)-5-[(4-methyl-4-nitrocyclohexa-1,5-dien-1-yl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-propylurea?
The IUPAC name of 1-[(5S,8aS)-5-[(4-methyl-4-nitrocyclohexa-1,5-dien-1-yl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-propylurea (CID 71189445) is 1-[(5S,8aS)-5-[(4-methyl-4-nitrocyclohexa-1,5-dien-1-yl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-propylurea.
What is the SMILES notation for 1-[(5S,8aS)-5-[(4-methyl-4-nitrocyclohexa-1,5-dien-1-yl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-propylurea?
The canonical SMILES for 1-[(5S,8aS)-5-[(4-methyl-4-nitrocyclohexa-1,5-dien-1-yl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-propylurea is CCCN(C(=O)NCc1ccc(Cl)c(Cl)c1)N1CC(=O)N2[C@@H](CC3=CCC(C)([N+](=O)[O-])C=C3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21.
What is the InChIKey of 1-[(5S,8aS)-5-[(4-methyl-4-nitrocyclohexa-1,5-dien-1-yl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-propylurea?
The InChIKey is LNUQHBUZPXJFSP-CIDUPMPKSA-N. The full InChI is InChI=1S/C36H38Cl2N6O5/c1-3-17-41(35(47)39-20-25-11-12-29(37)30(38)18-25)42-23-33(45)43-31(19-24-13-15-36(2,16-14-24)44(48)49)34(46)40(22-32(42)43)21-27-9-6-8-26-7-4-5-10-28(26)27/h4-15,18,31-32H,3,16-17,19-23H2,1-2H3,(H,39,47)/t31-,32+,36?/m0/s1.
What are the key properties of 1-[(5S,8aS)-5-[(4-methyl-4-nitrocyclohexa-1,5-dien-1-yl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-propylurea?
1-[(5S,8aS)-5-[(4-methyl-4-nitrocyclohexa-1,5-dien-1-yl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-propylurea has a molecular weight of 705.64 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,8aS)-5-[(4-methyl-4-nitrocyclohexa-1,5-dien-1-yl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorophenyl)methyl]-1-propylurea is sourced from PubChem (CID 71189445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).