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

C42H36Cl2N6O4 — CID 89301717

IUPACN-[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
SMILESC#CCN(C(=O)NCc1ccc(Cl)c(Cl)c1)N1CC(=O)N2[C@@H](Cc3ccc(NC(=O)c4ccccc4)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21
InChIInChI=1S/C42H36Cl2N6O4/c1-2-21-48(42(54)45-24-29-17-20-35(43)36(44)22-29)49-27-39(51)50-37(23-28-15-18-33(19-16-28)46-40(52)31-10-4-3-5-11-31)41(53)47(26-38(49)50)25-32-13-8-12-30-9-6-7-14-34(30)32/h1,3-20,22,37-38H,21,23-27H2,(H,45,54)(H,46,52)/t37-,38+/m0/s1
InChIKeyJLYHWBVYGHQRRN-QPPIDDCLSA-N
MW759.69 g/mol
LogP6.58
Rot. Bonds10

About 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

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 (PubChem CID 89301717) has the molecular formula C42H36Cl2N6O4 and a molecular weight of 759.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID89301717
Molecular FormulaC42H36Cl2N6O4
Molecular Weight759.69 g/mol
Exact Mass758.22
IUPAC NameN-[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
SMILESC#CCN(C(=O)NCc1ccc(Cl)c(Cl)c1)N1CC(=O)N2[C@@H](Cc3ccc(NC(=O)c4ccccc4)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21
InChIInChI=1S/C42H36Cl2N6O4/c1-2-21-48(42(54)45-24-29-17-20-35(43)36(44)22-29)49-27-39(51)50-37(23-28-15-18-33(19-16-28)46-40(52)31-10-4-3-5-11-31)41(53)47(26-38(49)50)25-32-13-8-12-30-9-6-7-14-34(30)32/h1,3-20,22,37-38H,21,23-27H2,(H,45,54)(H,46,52)/t37-,38+/m0/s1
InChIKeyJLYHWBVYGHQRRN-QPPIDDCLSA-N
XLogP6.58
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.69
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CCN(C(=O)NCc1ccc(Cl)c(Cl)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-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?
The InChIKey is JLYHWBVYGHQRRN-QPPIDDCLSA-N. The full InChI is InChI=1S/C42H36Cl2N6O4/c1-2-21-48(42(54)45-24-29-17-20-35(43)36(44)22-29)49-27-39(51)50-37(23-28-15-18-33(19-16-28)46-40(52)31-10-4-3-5-11-31)41(53)47(26-38(49)50)25-32-13-8-12-30-9-6-7-14-34(30)32/h1,3-20,22,37-38H,21,23-27H2,(H,45,54)(H,46,52)/t37-,38+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 759.69 g/mol, XLogP of 6.58, 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-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 is sourced from PubChem (CID 89301717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).