N-(3-chloro-2-methylphenyl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide

C23H23ClN4O3 — CID 56663079

IUPACN-(3-chloro-2-methylphenyl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIInChI=1S/C23H23ClN4O3/c1-14-17(24)8-5-9-18(14)25-22(30)26-10-11-27-20(13-26)21(29)28(23(27)31)19-12-16(19)15-6-3-2-4-7-15/h2-9,16,19-20H,10-13H2,1H3,(H,25,30)/t16-,19+,20?/m1/s1
InChIKeyCMPKSJNPXRACAV-UGNHXKFCSA-N
MW438.92 g/mol
LogP3.68
Rot. Bonds3

About N-(3-chloro-2-methylphenyl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide

N-(3-chloro-2-methylphenyl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide (PubChem CID 56663079) has the molecular formula C23H23ClN4O3 and a molecular weight of 438.92 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
PubChem CID56663079
Molecular FormulaC23H23ClN4O3
Molecular Weight438.92 g/mol
Exact Mass438.15
IUPAC NameN-(3-chloro-2-methylphenyl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIInChI=1S/C23H23ClN4O3/c1-14-17(24)8-5-9-18(14)25-22(30)26-10-11-27-20(13-26)21(29)28(23(27)31)19-12-16(19)15-6-3-2-4-7-15/h2-9,16,19-20H,10-13H2,1H3,(H,25,30)/t16-,19+,20?/m1/s1
InChIKeyCMPKSJNPXRACAV-UGNHXKFCSA-N
XLogP3.68
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide (CID 56663079) is N-(3-chloro-2-methylphenyl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide is Cc1c(Cl)cccc1NC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide?
The InChIKey is CMPKSJNPXRACAV-UGNHXKFCSA-N. The full InChI is InChI=1S/C23H23ClN4O3/c1-14-17(24)8-5-9-18(14)25-22(30)26-10-11-27-20(13-26)21(29)28(23(27)31)19-12-16(19)15-6-3-2-4-7-15/h2-9,16,19-20H,10-13H2,1H3,(H,25,30)/t16-,19+,20?/m1/s1.
What are the key properties of N-(3-chloro-2-methylphenyl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide?
N-(3-chloro-2-methylphenyl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide has a molecular weight of 438.92 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide is sourced from PubChem (CID 56663079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).