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

C40H36N6O4 — CID 89305403

IUPACN-[4-[[(5S,8aS)-1-[methylcarbamoyl(prop-2-ynyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]naphthalene-1-carboxamide
SMILESC#CCN(C(=O)NC)N1CC(=O)N2[C@@H](Cc3ccc(NC(=O)c4cccc5ccccc45)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21
InChIInChI=1S/C40H36N6O4/c1-3-22-44(40(50)41-2)45-26-37(47)46-35(39(49)43(25-36(45)46)24-30-14-8-12-28-10-4-6-15-32(28)30)23-27-18-20-31(21-19-27)42-38(48)34-17-9-13-29-11-5-7-16-33(29)34/h1,4-21,35-36H,22-26H2,2H3,(H,41,50)(H,42,48)/t35-,36+/m0/s1
InChIKeyHLHBOZPTEAPQHB-MPQUPPDSSA-N
MW664.77 g/mol
LogP4.86
Rot. Bonds8

About N-[4-[[(5S,8aS)-1-[methylcarbamoyl(prop-2-ynyl)amino]-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-[methylcarbamoyl(prop-2-ynyl)amino]-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 89305403) has the molecular formula C40H36N6O4 and a molecular weight of 664.77 g/mol. Its IUPAC name is N-[4-[[(5S,8aS)-1-[methylcarbamoyl(prop-2-ynyl)amino]-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-[methylcarbamoyl(prop-2-ynyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]naphthalene-1-carboxamide
PubChem CID89305403
Molecular FormulaC40H36N6O4
Molecular Weight664.77 g/mol
Exact Mass664.28
IUPAC NameN-[4-[[(5S,8aS)-1-[methylcarbamoyl(prop-2-ynyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]naphthalene-1-carboxamide
SMILESC#CCN(C(=O)NC)N1CC(=O)N2[C@@H](Cc3ccc(NC(=O)c4cccc5ccccc45)cc3)C(=O)N(Cc3cccc4ccccc34)C[C@@H]21
InChIInChI=1S/C40H36N6O4/c1-3-22-44(40(50)41-2)45-26-37(47)46-35(39(49)43(25-36(45)46)24-30-14-8-12-28-10-4-6-15-32(28)30)23-27-18-20-31(21-19-27)42-38(48)34-17-9-13-29-11-5-7-16-33(29)34/h1,4-21,35-36H,22-26H2,2H3,(H,41,50)(H,42,48)/t35-,36+/m0/s1
InChIKeyHLHBOZPTEAPQHB-MPQUPPDSSA-N
XLogP4.86
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.77
LogP ≤ 54.86
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-[methylcarbamoyl(prop-2-ynyl)amino]-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-[methylcarbamoyl(prop-2-ynyl)amino]-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-[methylcarbamoyl(prop-2-ynyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]naphthalene-1-carboxamide (CID 89305403) is N-[4-[[(5S,8aS)-1-[methylcarbamoyl(prop-2-ynyl)amino]-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-[methylcarbamoyl(prop-2-ynyl)amino]-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-[methylcarbamoyl(prop-2-ynyl)amino]-7-(naphthalen-1-ylmethyl)-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-5-yl]methyl]phenyl]naphthalene-1-carboxamide is C#CCN(C(=O)NC)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-[methylcarbamoyl(prop-2-ynyl)amino]-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 HLHBOZPTEAPQHB-MPQUPPDSSA-N. The full InChI is InChI=1S/C40H36N6O4/c1-3-22-44(40(50)41-2)45-26-37(47)46-35(39(49)43(25-36(45)46)24-30-14-8-12-28-10-4-6-15-32(28)30)23-27-18-20-31(21-19-27)42-38(48)34-17-9-13-29-11-5-7-16-33(29)34/h1,4-21,35-36H,22-26H2,2H3,(H,41,50)(H,42,48)/t35-,36+/m0/s1.
What are the key properties of N-[4-[[(5S,8aS)-1-[methylcarbamoyl(prop-2-ynyl)amino]-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-[methylcarbamoyl(prop-2-ynyl)amino]-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 664.77 g/mol, XLogP of 4.86, 8 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-[methylcarbamoyl(prop-2-ynyl)amino]-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 89305403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).