(6R,7R,8aR)-N-(4-methyl-2-oxochromen-7-yl)-6-(2-methylpropyl)-4-oxo-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide

C22H27N3O4 — CID 172668626

IUPAC(6R,7R,8aR)-N-(4-methyl-2-oxochromen-7-yl)-6-(2-methylpropyl)-4-oxo-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide
SMILESCc1cc(=O)oc2cc(NC(=O)[C@@H]3C[C@@H]4CNCC(=O)N4[C@@H]3CC(C)C)ccc12
InChIInChI=1S/C22H27N3O4/c1-12(2)6-18-17(9-15-10-23-11-20(26)25(15)18)22(28)24-14-4-5-16-13(3)7-21(27)29-19(16)8-14/h4-5,7-8,12,15,17-18,23H,6,9-11H2,1-3H3,(H,24,28)/t15-,17-,18-/m1/s1
InChIKeyJRGFXTQQPBYFAR-KBAYOESNSA-N
MW397.48 g/mol
LogP2.27
Rot. Bonds4

About (6R,7R,8aR)-N-(4-methyl-2-oxochromen-7-yl)-6-(2-methylpropyl)-4-oxo-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide

(6R,7R,8aR)-N-(4-methyl-2-oxochromen-7-yl)-6-(2-methylpropyl)-4-oxo-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide (PubChem CID 172668626) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is (6R,7R,8aR)-N-(4-methyl-2-oxochromen-7-yl)-6-(2-methylpropyl)-4-oxo-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name(6R,7R,8aR)-N-(4-methyl-2-oxochromen-7-yl)-6-(2-methylpropyl)-4-oxo-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide
PubChem CID172668626
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name(6R,7R,8aR)-N-(4-methyl-2-oxochromen-7-yl)-6-(2-methylpropyl)-4-oxo-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide
SMILESCc1cc(=O)oc2cc(NC(=O)[C@@H]3C[C@@H]4CNCC(=O)N4[C@@H]3CC(C)C)ccc12
InChIInChI=1S/C22H27N3O4/c1-12(2)6-18-17(9-15-10-23-11-20(26)25(15)18)22(28)24-14-4-5-16-13(3)7-21(27)29-19(16)8-14/h4-5,7-8,12,15,17-18,23H,6,9-11H2,1-3H3,(H,24,28)/t15-,17-,18-/m1/s1
InChIKeyJRGFXTQQPBYFAR-KBAYOESNSA-N
XLogP2.27
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R,7R,8aR)-N-(4-methyl-2-oxochromen-7-yl)-6-(2-methylpropyl)-4-oxo-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide?
The IUPAC name of (6R,7R,8aR)-N-(4-methyl-2-oxochromen-7-yl)-6-(2-methylpropyl)-4-oxo-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide (CID 172668626) is (6R,7R,8aR)-N-(4-methyl-2-oxochromen-7-yl)-6-(2-methylpropyl)-4-oxo-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide.
What is the SMILES notation for (6R,7R,8aR)-N-(4-methyl-2-oxochromen-7-yl)-6-(2-methylpropyl)-4-oxo-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide?
The canonical SMILES for (6R,7R,8aR)-N-(4-methyl-2-oxochromen-7-yl)-6-(2-methylpropyl)-4-oxo-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide is Cc1cc(=O)oc2cc(NC(=O)[C@@H]3C[C@@H]4CNCC(=O)N4[C@@H]3CC(C)C)ccc12.
What is the InChIKey of (6R,7R,8aR)-N-(4-methyl-2-oxochromen-7-yl)-6-(2-methylpropyl)-4-oxo-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide?
The InChIKey is JRGFXTQQPBYFAR-KBAYOESNSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-12(2)6-18-17(9-15-10-23-11-20(26)25(15)18)22(28)24-14-4-5-16-13(3)7-21(27)29-19(16)8-14/h4-5,7-8,12,15,17-18,23H,6,9-11H2,1-3H3,(H,24,28)/t15-,17-,18-/m1/s1.
What are the key properties of (6R,7R,8aR)-N-(4-methyl-2-oxochromen-7-yl)-6-(2-methylpropyl)-4-oxo-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide?
(6R,7R,8aR)-N-(4-methyl-2-oxochromen-7-yl)-6-(2-methylpropyl)-4-oxo-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R,8aR)-N-(4-methyl-2-oxochromen-7-yl)-6-(2-methylpropyl)-4-oxo-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide is sourced from PubChem (CID 172668626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).