1-[(4aR,8aR)-1-(4-phenylbenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone

C30H32N2O3 — CID 56856201

IUPAC1-[(4aR,8aR)-1-(4-phenylbenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1CC(=O)N1CC[C@@H]2[C@H](CCCN2C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C30H32N2O3/c1-35-28-12-6-5-10-25(28)20-29(33)31-19-17-27-26(21-31)11-7-18-32(27)30(34)24-15-13-23(14-16-24)22-8-3-2-4-9-22/h2-6,8-10,12-16,26-27H,7,11,17-21H2,1H3/t26-,27-/m1/s1
InChIKeyNHWRJIJQJHECFC-KAYWLYCHSA-N
MW468.60 g/mol
LogP5.06
Rot. Bonds5

About 1-[(4aR,8aR)-1-(4-phenylbenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone

1-[(4aR,8aR)-1-(4-phenylbenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone (PubChem CID 56856201) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 1-[(4aR,8aR)-1-(4-phenylbenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(4aR,8aR)-1-(4-phenylbenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone
PubChem CID56856201
Molecular FormulaC30H32N2O3
Molecular Weight468.60 g/mol
Exact Mass468.24
IUPAC Name1-[(4aR,8aR)-1-(4-phenylbenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1CC(=O)N1CC[C@@H]2[C@H](CCCN2C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C30H32N2O3/c1-35-28-12-6-5-10-25(28)20-29(33)31-19-17-27-26(21-31)11-7-18-32(27)30(34)24-15-13-23(14-16-24)22-8-3-2-4-9-22/h2-6,8-10,12-16,26-27H,7,11,17-21H2,1H3/t26-,27-/m1/s1
InChIKeyNHWRJIJQJHECFC-KAYWLYCHSA-N
XLogP5.06
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(4aR,8aR)-1-(4-phenylbenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone with MolForge

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Related Compounds

1-[(4aR,8aR)-1-(5-acetylthiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone
CID 26332610
1-[(4aR,8aR)-1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone
CID 26340085
1-[(4aR,8aR)-1-benzoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one
CID 29182960
N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-4-phenylbenzamide
CID 52820081
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 81469940
3-[(3S)-1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124685255
N-cyclopropyl-2-(2-methoxyphenyl)-N-[(3S)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]acetamide
CID 97237972
1-(4-bromopiperidin-1-yl)-2-(2-methoxyphenyl)ethanone
CID 80661576
1-[(4aR,8aS)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone
CID 42327079
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 63765744
2-(2-methoxyphenyl)-1-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]ethanone
CID 95616146
2-(2-methoxyphenyl)-1-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]ethanone
CID 95616147

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-1-(4-phenylbenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone?
The IUPAC name of 1-[(4aR,8aR)-1-(4-phenylbenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone (CID 56856201) is 1-[(4aR,8aR)-1-(4-phenylbenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(4aR,8aR)-1-(4-phenylbenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(4aR,8aR)-1-(4-phenylbenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone is COc1ccccc1CC(=O)N1CC[C@@H]2[C@H](CCCN2C(=O)c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of 1-[(4aR,8aR)-1-(4-phenylbenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone?
The InChIKey is NHWRJIJQJHECFC-KAYWLYCHSA-N. The full InChI is InChI=1S/C30H32N2O3/c1-35-28-12-6-5-10-25(28)20-29(33)31-19-17-27-26(21-31)11-7-18-32(27)30(34)24-15-13-23(14-16-24)22-8-3-2-4-9-22/h2-6,8-10,12-16,26-27H,7,11,17-21H2,1H3/t26-,27-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-1-(4-phenylbenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone?
1-[(4aR,8aR)-1-(4-phenylbenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone has a molecular weight of 468.60 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-1-(4-phenylbenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 56856201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).