(4aS,8aR)-6-[2-(2-tert-butylphenoxy)acetyl]-1-cyclopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C23H32N2O3 — CID 97074494

IUPAC(4aS,8aR)-6-[2-(2-tert-butylphenoxy)acetyl]-1-cyclopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)(C)c1ccccc1OCC(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2C2CC2)C1
InChIInChI=1S/C23H32N2O3/c1-23(2,3)18-6-4-5-7-20(18)28-15-22(27)24-13-12-19-16(14-24)8-11-21(26)25(19)17-9-10-17/h4-7,16-17,19H,8-15H2,1-3H3/t16-,19+/m0/s1
InChIKeyCAJSMHVLQDVNFI-QFBILLFUSA-N
MW384.52 g/mol
LogP3.36
Rot. Bonds4

About (4aS,8aR)-6-[2-(2-tert-butylphenoxy)acetyl]-1-cyclopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-6-[2-(2-tert-butylphenoxy)acetyl]-1-cyclopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 97074494) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is (4aS,8aR)-6-[2-(2-tert-butylphenoxy)acetyl]-1-cyclopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-[2-(2-tert-butylphenoxy)acetyl]-1-cyclopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID97074494
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Name(4aS,8aR)-6-[2-(2-tert-butylphenoxy)acetyl]-1-cyclopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)(C)c1ccccc1OCC(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2C2CC2)C1
InChIInChI=1S/C23H32N2O3/c1-23(2,3)18-6-4-5-7-20(18)28-15-22(27)24-13-12-19-16(14-24)8-11-21(26)25(19)17-9-10-17/h4-7,16-17,19H,8-15H2,1-3H3/t16-,19+/m0/s1
InChIKeyCAJSMHVLQDVNFI-QFBILLFUSA-N
XLogP3.36
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,8aR)-6-[2-(2-tert-butylphenoxy)acetyl]-1-cyclopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-tert-butylphenoxy)ethanone
CID 119411568
1-(4-aminopiperidin-1-yl)-2-(2-tert-butylphenoxy)ethanone
CID 92922616
2-[1-[2-(2-tert-butylphenoxy)acetyl]piperidin-4-yl]acetamide
CID 56813572
1-(3-aminopiperidin-1-yl)-2-(2-tert-butylphenoxy)ethanone
CID 119379721
2-(2-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 60681856
2-(2-tert-butylphenoxy)-1-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 31059122
(4aR,8aR)-1-cyclopropyl-6-(4-fluoro-3-methoxybenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 97330047
2-(2-tert-butylphenoxy)-1-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone
CID 96542689
1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-(2-tert-butylphenoxy)ethanone
CID 24658602
2-(2-tert-butylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 78806147
(3S,4S)-1-[2-(2-tert-butylphenoxy)acetyl]-4-methylpyrrolidine-3-carboxamide
CID 128984117
1-[2-(2-tert-butylphenoxy)acetyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 60551898

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-[2-(2-tert-butylphenoxy)acetyl]-1-cyclopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-[2-(2-tert-butylphenoxy)acetyl]-1-cyclopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 97074494) is (4aS,8aR)-6-[2-(2-tert-butylphenoxy)acetyl]-1-cyclopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-[2-(2-tert-butylphenoxy)acetyl]-1-cyclopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-[2-(2-tert-butylphenoxy)acetyl]-1-cyclopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CC(C)(C)c1ccccc1OCC(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2C2CC2)C1.
What is the InChIKey of (4aS,8aR)-6-[2-(2-tert-butylphenoxy)acetyl]-1-cyclopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is CAJSMHVLQDVNFI-QFBILLFUSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-23(2,3)18-6-4-5-7-20(18)28-15-22(27)24-13-12-19-16(14-24)8-11-21(26)25(19)17-9-10-17/h4-7,16-17,19H,8-15H2,1-3H3/t16-,19+/m0/s1.
What are the key properties of (4aS,8aR)-6-[2-(2-tert-butylphenoxy)acetyl]-1-cyclopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-[2-(2-tert-butylphenoxy)acetyl]-1-cyclopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 384.52 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[2-(2-tert-butylphenoxy)acetyl]-1-cyclopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 97074494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).