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

C46H42Cl2N6O4 — CID 71137651

IUPACN-[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
SMILESCC(C)N(C(=O)NCc1ccc(Cl)c(Cl)c1)N1CC(=O)N2[C@@H](Cc3ccc(NC(=O)c4cccc5ccccc45)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21
InChIInChI=1S/C46H42Cl2N6O4/c1-29(2)54(46(58)49-25-31-19-22-39(47)40(48)23-31)52-28-43(55)53-41(45(57)51(27-42(52)53)26-34-13-7-11-32-9-3-5-14-36(32)34)24-30-17-20-35(21-18-30)50-44(56)38-16-8-12-33-10-4-6-15-37(33)38/h3-23,29,41-42H,24-28H2,1-2H3,(H,49,58)(H,50,56)/t41-,42+/m0/s1
InChIKeyZVFLBDWMZKZVRH-ACEXITHZSA-N
MW813.79 g/mol
LogP8.51
Rot. Bonds10

About 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

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 (PubChem CID 71137651) has the molecular formula C46H42Cl2N6O4 and a molecular weight of 813.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID71137651
Molecular FormulaC46H42Cl2N6O4
Molecular Weight813.79 g/mol
Exact Mass812.26
IUPAC NameN-[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
SMILESCC(C)N(C(=O)NCc1ccc(Cl)c(Cl)c1)N1CC(=O)N2[C@@H](Cc3ccc(NC(=O)c4cccc5ccccc45)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21
InChIInChI=1S/C46H42Cl2N6O4/c1-29(2)54(46(58)49-25-31-19-22-39(47)40(48)23-31)52-28-43(55)53-41(45(57)51(27-42(52)53)26-34-13-7-11-32-9-3-5-14-36(32)34)24-30-17-20-35(21-18-30)50-44(56)38-16-8-12-33-10-4-6-15-37(33)38/h3-23,29,41-42H,24-28H2,1-2H3,(H,49,58)(H,50,56)/t41-,42+/m0/s1
InChIKeyZVFLBDWMZKZVRH-ACEXITHZSA-N
XLogP8.51
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.79
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N(C(=O)NCc1ccc(Cl)c(Cl)c1)N1CC(=O)N2[C@@H](Cc3ccc(NC(=O)c4cccc5ccccc45)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21.
What is the InChIKey of 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?
The InChIKey is ZVFLBDWMZKZVRH-ACEXITHZSA-N. The full InChI is InChI=1S/C46H42Cl2N6O4/c1-29(2)54(46(58)49-25-31-19-22-39(47)40(48)23-31)52-28-43(55)53-41(45(57)51(27-42(52)53)26-34-13-7-11-32-9-3-5-14-36(32)34)24-30-17-20-35(21-18-30)50-44(56)38-16-8-12-33-10-4-6-15-37(33)38/h3-23,29,41-42H,24-28H2,1-2H3,(H,49,58)(H,50,56)/t41-,42+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 813.79 g/mol, XLogP of 8.51, 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-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 is sourced from PubChem (CID 71137651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).