N-[4-[[(5S,8aS)-1-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methylcarbamoyl-propan-2-ylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide

C42H42Cl2N6O4 — CID 89301134

IUPACN-[4-[[(5S,8aS)-1-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methylcarbamoyl-propan-2-ylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide
SMILESCC(C)N(C(=O)NCC1=CC(Cl)C(Cl)C=C1)N1CC(=O)N2[C@@H](Cc3ccc(NC(=O)c4ccccc4)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21
InChIInChI=1S/C42H42Cl2N6O4/c1-27(2)50(42(54)45-23-29-17-20-35(43)36(44)21-29)48-26-39(51)49-37(22-28-15-18-33(19-16-28)46-40(52)31-10-4-3-5-11-31)41(53)47(25-38(48)49)24-32-13-8-12-30-9-6-7-14-34(30)32/h3-21,27,35-38H,22-26H2,1-2H3,(H,45,54)(H,46,52)/t35?,36?,37-,38+/m0/s1
InChIKeyQVBIDUSBDMPUAI-FKTBZTESSA-N
MW765.74 g/mol
LogP6.56
Rot. Bonds10

About N-[4-[[(5S,8aS)-1-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methylcarbamoyl-propan-2-ylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide

N-[4-[[(5S,8aS)-1-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methylcarbamoyl-propan-2-ylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide (PubChem CID 89301134) has the molecular formula C42H42Cl2N6O4 and a molecular weight of 765.74 g/mol. Its IUPAC name is N-[4-[[(5S,8aS)-1-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methylcarbamoyl-propan-2-ylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[[(5S,8aS)-1-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methylcarbamoyl-propan-2-ylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide
PubChem CID89301134
Molecular FormulaC42H42Cl2N6O4
Molecular Weight765.74 g/mol
Exact Mass764.26
IUPAC NameN-[4-[[(5S,8aS)-1-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methylcarbamoyl-propan-2-ylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide
SMILESCC(C)N(C(=O)NCC1=CC(Cl)C(Cl)C=C1)N1CC(=O)N2[C@@H](Cc3ccc(NC(=O)c4ccccc4)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21
InChIInChI=1S/C42H42Cl2N6O4/c1-27(2)50(42(54)45-23-29-17-20-35(43)36(44)21-29)48-26-39(51)49-37(22-28-15-18-33(19-16-28)46-40(52)31-10-4-3-5-11-31)41(53)47(25-38(48)49)24-32-13-8-12-30-9-6-7-14-34(30)32/h3-21,27,35-38H,22-26H2,1-2H3,(H,45,54)(H,46,52)/t35?,36?,37-,38+/m0/s1
InChIKeyQVBIDUSBDMPUAI-FKTBZTESSA-N
XLogP6.56
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.74
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[[(5S,8aS)-1-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methylcarbamoyl-propan-2-ylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide with MolForge

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Related Compounds

N-[4-[[(5S,8aS)-1-[(3,4-dichlorophenyl)methylcarbamoyl-propan-2-ylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]naphthalene-1-carboxamide
CID 71137651
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
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-ethenylphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methyl]-1-propan-2-ylurea
CID 89168588
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
N-[4-[[(5S,8aS)-1-[(3,4-dichlorophenyl)methylcarbamoyl-prop-2-ynylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide
CID 89301717
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-[(3,4-dichlorophenyl)methyl]-1-propan-2-ylurea
CID 71132930
3-benzyl-1-[(5S)-5-[(4-hydroxyphenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-methylurea
CID 71194538
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)-5-[(4-aminophenyl)methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-methylurea
CID 89302226
1-[(5S,8aS)-5-[[4-(methylamino)phenyl]methyl]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1,3-dimethylurea
CID 71132981
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(5S,8aS)-1-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methylcarbamoyl-propan-2-ylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide?
The IUPAC name of N-[4-[[(5S,8aS)-1-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methylcarbamoyl-propan-2-ylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide (CID 89301134) is N-[4-[[(5S,8aS)-1-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methylcarbamoyl-propan-2-ylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide.
What is the SMILES notation for N-[4-[[(5S,8aS)-1-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methylcarbamoyl-propan-2-ylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide?
The canonical SMILES for N-[4-[[(5S,8aS)-1-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methylcarbamoyl-propan-2-ylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide is CC(C)N(C(=O)NCC1=CC(Cl)C(Cl)C=C1)N1CC(=O)N2[C@@H](Cc3ccc(NC(=O)c4ccccc4)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21.
What is the InChIKey of N-[4-[[(5S,8aS)-1-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methylcarbamoyl-propan-2-ylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide?
The InChIKey is QVBIDUSBDMPUAI-FKTBZTESSA-N. The full InChI is InChI=1S/C42H42Cl2N6O4/c1-27(2)50(42(54)45-23-29-17-20-35(43)36(44)21-29)48-26-39(51)49-37(22-28-15-18-33(19-16-28)46-40(52)31-10-4-3-5-11-31)41(53)47(25-38(48)49)24-32-13-8-12-30-9-6-7-14-34(30)32/h3-21,27,35-38H,22-26H2,1-2H3,(H,45,54)(H,46,52)/t35?,36?,37-,38+/m0/s1.
What are the key properties of N-[4-[[(5S,8aS)-1-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methylcarbamoyl-propan-2-ylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide?
N-[4-[[(5S,8aS)-1-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methylcarbamoyl-propan-2-ylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide has a molecular weight of 765.74 g/mol, XLogP of 6.56, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(5S,8aS)-1-[(3,4-dichlorocyclohexa-1,5-dien-1-yl)methylcarbamoyl-propan-2-ylamino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]benzamide is sourced from PubChem (CID 89301134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).