[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-hydroxy-4-methoxyphenyl)methanone

C20H28N2O3 — CID 70709635

IUPAC[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-hydroxy-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3)cc1O
InChIInChI=1S/C20H28N2O3/c1-25-19-8-6-16(9-18(19)23)20(24)22-12-15-5-7-17(13-22)21(11-15)10-14-3-2-4-14/h6,8-9,14-15,17,23H,2-5,7,10-13H2,1H3/t15-,17-/m1/s1
InChIKeyNKORTYMQLMSGRP-NVXWUHKLSA-N
MW344.45 g/mol
LogP2.74
Rot. Bonds4

About [(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-hydroxy-4-methoxyphenyl)methanone

[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-hydroxy-4-methoxyphenyl)methanone (PubChem CID 70709635) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is [(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-hydroxy-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-hydroxy-4-methoxyphenyl)methanone
PubChem CID70709635
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-hydroxy-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3)cc1O
InChIInChI=1S/C20H28N2O3/c1-25-19-8-6-16(9-18(19)23)20(24)22-12-15-5-7-17(13-22)21(11-15)10-14-3-2-4-14/h6,8-9,14-15,17,23H,2-5,7,10-13H2,1H3/t15-,17-/m1/s1
InChIKeyNKORTYMQLMSGRP-NVXWUHKLSA-N
XLogP2.74
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3,5-dimethylphenyl)methanone
CID 70758888
[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-methylsulfonylphenyl)methanone
CID 72879576
4-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzonitrile
CID 133136064
7-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 133127681
(3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone
CID 79672567
5-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-methylpyridin-2-one
CID 133131912
2-azabicyclo[2.2.1]heptan-2-yl-(3-hydroxy-4-methoxyphenyl)methanone
CID 79601259
(3-chloropyrrolidin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone
CID 79733149
5-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-2-methoxybenzoic acid
CID 70752373
[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-thiophen-3-ylmethanone
CID 133134617
(4-methoxy-3-prop-2-enylphenyl)-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 90652685
(4-ethyl-3-methylpiperazin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone
CID 79726610

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-hydroxy-4-methoxyphenyl)methanone?
The IUPAC name of [(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-hydroxy-4-methoxyphenyl)methanone (CID 70709635) is [(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-hydroxy-4-methoxyphenyl)methanone.
What is the SMILES notation for [(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-hydroxy-4-methoxyphenyl)methanone?
The canonical SMILES for [(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-hydroxy-4-methoxyphenyl)methanone is COc1ccc(C(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3)cc1O.
What is the InChIKey of [(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-hydroxy-4-methoxyphenyl)methanone?
The InChIKey is NKORTYMQLMSGRP-NVXWUHKLSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-25-19-8-6-16(9-18(19)23)20(24)22-12-15-5-7-17(13-22)21(11-15)10-14-3-2-4-14/h6,8-9,14-15,17,23H,2-5,7,10-13H2,1H3/t15-,17-/m1/s1.
What are the key properties of [(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-hydroxy-4-methoxyphenyl)methanone?
[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-hydroxy-4-methoxyphenyl)methanone has a molecular weight of 344.45 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-hydroxy-4-methoxyphenyl)methanone is sourced from PubChem (CID 70709635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).