tert-butyl (4aS,8aS)-4a-methyl-2,4-dioxo-3-[(2-propan-2-ylphenyl)carbamoyl]-5,7,8,8a-tetrahydro-1H-1,6-naphthyridine-6-carboxylate

C24H33N3O5 — CID 91381350

IUPACtert-butyl (4aS,8aS)-4a-methyl-2,4-dioxo-3-[(2-propan-2-ylphenyl)carbamoyl]-5,7,8,8a-tetrahydro-1H-1,6-naphthyridine-6-carboxylate
SMILESCC(C)c1ccccc1NC(=O)C1C(=O)N[C@H]2CCN(C(=O)OC(C)(C)C)C[C@]2(C)C1=O
InChIInChI=1S/C24H33N3O5/c1-14(2)15-9-7-8-10-16(15)25-20(29)18-19(28)24(6)13-27(22(31)32-23(3,4)5)12-11-17(24)26-21(18)30/h7-10,14,17-18H,11-13H2,1-6H3,(H,25,29)(H,26,30)/t17-,18?,24-/m0/s1
InChIKeyKSUOYTUTRLJACI-UAYVXKRGSA-N
MW443.54 g/mol
LogP3.08
Rot. Bonds3

About tert-butyl (4aS,8aS)-4a-methyl-2,4-dioxo-3-[(2-propan-2-ylphenyl)carbamoyl]-5,7,8,8a-tetrahydro-1H-1,6-naphthyridine-6-carboxylate

tert-butyl (4aS,8aS)-4a-methyl-2,4-dioxo-3-[(2-propan-2-ylphenyl)carbamoyl]-5,7,8,8a-tetrahydro-1H-1,6-naphthyridine-6-carboxylate (PubChem CID 91381350) has the molecular formula C24H33N3O5 and a molecular weight of 443.54 g/mol. Its IUPAC name is tert-butyl (4aS,8aS)-4a-methyl-2,4-dioxo-3-[(2-propan-2-ylphenyl)carbamoyl]-5,7,8,8a-tetrahydro-1H-1,6-naphthyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aS,8aS)-4a-methyl-2,4-dioxo-3-[(2-propan-2-ylphenyl)carbamoyl]-5,7,8,8a-tetrahydro-1H-1,6-naphthyridine-6-carboxylate
PubChem CID91381350
Molecular FormulaC24H33N3O5
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Nametert-butyl (4aS,8aS)-4a-methyl-2,4-dioxo-3-[(2-propan-2-ylphenyl)carbamoyl]-5,7,8,8a-tetrahydro-1H-1,6-naphthyridine-6-carboxylate
SMILESCC(C)c1ccccc1NC(=O)C1C(=O)N[C@H]2CCN(C(=O)OC(C)(C)C)C[C@]2(C)C1=O
InChIInChI=1S/C24H33N3O5/c1-14(2)15-9-7-8-10-16(15)25-20(29)18-19(28)24(6)13-27(22(31)32-23(3,4)5)12-11-17(24)26-21(18)30/h7-10,14,17-18H,11-13H2,1-6H3,(H,25,29)(H,26,30)/t17-,18?,24-/m0/s1
InChIKeyKSUOYTUTRLJACI-UAYVXKRGSA-N
XLogP3.08
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS,8aS)-4a-methyl-2,4-dioxo-3-[(2-propan-2-ylphenyl)carbamoyl]-5,7,8,8a-tetrahydro-1H-1,6-naphthyridine-6-carboxylate?
The IUPAC name of tert-butyl (4aS,8aS)-4a-methyl-2,4-dioxo-3-[(2-propan-2-ylphenyl)carbamoyl]-5,7,8,8a-tetrahydro-1H-1,6-naphthyridine-6-carboxylate (CID 91381350) is tert-butyl (4aS,8aS)-4a-methyl-2,4-dioxo-3-[(2-propan-2-ylphenyl)carbamoyl]-5,7,8,8a-tetrahydro-1H-1,6-naphthyridine-6-carboxylate.
What is the SMILES notation for tert-butyl (4aS,8aS)-4a-methyl-2,4-dioxo-3-[(2-propan-2-ylphenyl)carbamoyl]-5,7,8,8a-tetrahydro-1H-1,6-naphthyridine-6-carboxylate?
The canonical SMILES for tert-butyl (4aS,8aS)-4a-methyl-2,4-dioxo-3-[(2-propan-2-ylphenyl)carbamoyl]-5,7,8,8a-tetrahydro-1H-1,6-naphthyridine-6-carboxylate is CC(C)c1ccccc1NC(=O)C1C(=O)N[C@H]2CCN(C(=O)OC(C)(C)C)C[C@]2(C)C1=O.
What is the InChIKey of tert-butyl (4aS,8aS)-4a-methyl-2,4-dioxo-3-[(2-propan-2-ylphenyl)carbamoyl]-5,7,8,8a-tetrahydro-1H-1,6-naphthyridine-6-carboxylate?
The InChIKey is KSUOYTUTRLJACI-UAYVXKRGSA-N. The full InChI is InChI=1S/C24H33N3O5/c1-14(2)15-9-7-8-10-16(15)25-20(29)18-19(28)24(6)13-27(22(31)32-23(3,4)5)12-11-17(24)26-21(18)30/h7-10,14,17-18H,11-13H2,1-6H3,(H,25,29)(H,26,30)/t17-,18?,24-/m0/s1.
What are the key properties of tert-butyl (4aS,8aS)-4a-methyl-2,4-dioxo-3-[(2-propan-2-ylphenyl)carbamoyl]-5,7,8,8a-tetrahydro-1H-1,6-naphthyridine-6-carboxylate?
tert-butyl (4aS,8aS)-4a-methyl-2,4-dioxo-3-[(2-propan-2-ylphenyl)carbamoyl]-5,7,8,8a-tetrahydro-1H-1,6-naphthyridine-6-carboxylate has a molecular weight of 443.54 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aS,8aS)-4a-methyl-2,4-dioxo-3-[(2-propan-2-ylphenyl)carbamoyl]-5,7,8,8a-tetrahydro-1H-1,6-naphthyridine-6-carboxylate is sourced from PubChem (CID 91381350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).