(1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methoxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

C21H28N2O3 — CID 70749112

IUPAC(1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methoxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOc1ccccc1CCC(=O)N1C[C@@H]2CC[C@H](C1)N(CC1CC1)C2=O
InChIInChI=1S/C21H28N2O3/c1-26-19-5-3-2-4-16(19)9-11-20(24)22-13-17-8-10-18(14-22)23(21(17)25)12-15-6-7-15/h2-5,15,17-18H,6-14H2,1H3/t17-,18+/m0/s1
InChIKeyVGYHFPMOCJARFY-ZWKOTPCHSA-N
MW356.47 g/mol
LogP2.49
Rot. Bonds6

About (1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methoxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methoxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70749112) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is (1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methoxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methoxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70749112
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name(1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methoxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOc1ccccc1CCC(=O)N1C[C@@H]2CC[C@H](C1)N(CC1CC1)C2=O
InChIInChI=1S/C21H28N2O3/c1-26-19-5-3-2-4-16(19)9-11-20(24)22-13-17-8-10-18(14-22)23(21(17)25)12-15-6-7-15/h2-5,15,17-18H,6-14H2,1H3/t17-,18+/m0/s1
InChIKeyVGYHFPMOCJARFY-ZWKOTPCHSA-N
XLogP2.49
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methoxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,5S)-3-[3-(2-methoxyphenyl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 77085971
(1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methoxyphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70748467
(1R,5S)-6-(cyclopropylmethyl)-3-(2,4-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133125159
1-(4-cyclopentylpiperazin-1-yl)-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 18456289
(3aS,6aR)-5-[3-(2-methoxyphenyl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
CID 162635194
1-[4-(1-hydroxypropyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 112537622
3-(2-methoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119488395
(2S)-4-[3-(2-methoxyphenyl)propanoyl]-1-methylpiperazine-2-carboxylic acid
CID 95194118
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methoxyphenyl)propan-1-one
CID 119635537
1-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 95758872
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 72901145
N-[[1-[3-(2-methoxyphenyl)propanoyl]piperidin-3-yl]methyl]-2-pyrrolidin-1-ylacetamide
CID 131900813

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methoxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methoxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70749112) is (1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methoxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methoxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methoxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is COc1ccccc1CCC(=O)N1C[C@@H]2CC[C@H](C1)N(CC1CC1)C2=O.
What is the InChIKey of (1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methoxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is VGYHFPMOCJARFY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-26-19-5-3-2-4-16(19)9-11-20(24)22-13-17-8-10-18(14-22)23(21(17)25)12-15-6-7-15/h2-5,15,17-18H,6-14H2,1H3/t17-,18+/m0/s1.
What are the key properties of (1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methoxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methoxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 356.47 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methoxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70749112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).