(8aS)-2-[2-(4-methoxyphenyl)cyclopropyl]-1,3-dioxo-N-(2-phenylphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide

C29H28N4O4 — CID 126686377

IUPAC(8aS)-2-[2-(4-methoxyphenyl)cyclopropyl]-1,3-dioxo-N-(2-phenylphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
SMILESCOc1ccc(C2CC2N2C(=O)[C@@H]3CN(C(=O)Nc4ccccc4-c4ccccc4)CCN3C2=O)cc1
InChIInChI=1S/C29H28N4O4/c1-37-21-13-11-20(12-14-21)23-17-25(23)33-27(34)26-18-31(15-16-32(26)29(33)36)28(35)30-24-10-6-5-9-22(24)19-7-3-2-4-8-19/h2-14,23,25-26H,15-18H2,1H3,(H,30,35)/t23?,25?,26-/m0/s1
InChIKeyYXNDCKDHVXICPD-HEIUKZKOSA-N
MW496.57 g/mol
LogP4.40
Rot. Bonds5

About (8aS)-2-[2-(4-methoxyphenyl)cyclopropyl]-1,3-dioxo-N-(2-phenylphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide

(8aS)-2-[2-(4-methoxyphenyl)cyclopropyl]-1,3-dioxo-N-(2-phenylphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide (PubChem CID 126686377) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is (8aS)-2-[2-(4-methoxyphenyl)cyclopropyl]-1,3-dioxo-N-(2-phenylphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name(8aS)-2-[2-(4-methoxyphenyl)cyclopropyl]-1,3-dioxo-N-(2-phenylphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
PubChem CID126686377
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name(8aS)-2-[2-(4-methoxyphenyl)cyclopropyl]-1,3-dioxo-N-(2-phenylphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
SMILESCOc1ccc(C2CC2N2C(=O)[C@@H]3CN(C(=O)Nc4ccccc4-c4ccccc4)CCN3C2=O)cc1
InChIInChI=1S/C29H28N4O4/c1-37-21-13-11-20(12-14-21)23-17-25(23)33-27(34)26-18-31(15-16-32(26)29(33)36)28(35)30-24-10-6-5-9-22(24)19-7-3-2-4-8-19/h2-14,23,25-26H,15-18H2,1H3,(H,30,35)/t23?,25?,26-/m0/s1
InChIKeyYXNDCKDHVXICPD-HEIUKZKOSA-N
XLogP4.40
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8aS)-2-[2-(4-methoxyphenyl)cyclopropyl]-1,3-dioxo-N-(2-phenylphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide?
The IUPAC name of (8aS)-2-[2-(4-methoxyphenyl)cyclopropyl]-1,3-dioxo-N-(2-phenylphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide (CID 126686377) is (8aS)-2-[2-(4-methoxyphenyl)cyclopropyl]-1,3-dioxo-N-(2-phenylphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide.
What is the SMILES notation for (8aS)-2-[2-(4-methoxyphenyl)cyclopropyl]-1,3-dioxo-N-(2-phenylphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide?
The canonical SMILES for (8aS)-2-[2-(4-methoxyphenyl)cyclopropyl]-1,3-dioxo-N-(2-phenylphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide is COc1ccc(C2CC2N2C(=O)[C@@H]3CN(C(=O)Nc4ccccc4-c4ccccc4)CCN3C2=O)cc1.
What is the InChIKey of (8aS)-2-[2-(4-methoxyphenyl)cyclopropyl]-1,3-dioxo-N-(2-phenylphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide?
The InChIKey is YXNDCKDHVXICPD-HEIUKZKOSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-37-21-13-11-20(12-14-21)23-17-25(23)33-27(34)26-18-31(15-16-32(26)29(33)36)28(35)30-24-10-6-5-9-22(24)19-7-3-2-4-8-19/h2-14,23,25-26H,15-18H2,1H3,(H,30,35)/t23?,25?,26-/m0/s1.
What are the key properties of (8aS)-2-[2-(4-methoxyphenyl)cyclopropyl]-1,3-dioxo-N-(2-phenylphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide?
(8aS)-2-[2-(4-methoxyphenyl)cyclopropyl]-1,3-dioxo-N-(2-phenylphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide has a molecular weight of 496.57 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-[2-(4-methoxyphenyl)cyclopropyl]-1,3-dioxo-N-(2-phenylphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide is sourced from PubChem (CID 126686377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).