1-[4-[4-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2-methoxyphenoxy]piperidin-1-yl]ethanone

C22H31N3O4 — CID 133127375

IUPAC1-[4-[4-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2-methoxyphenoxy]piperidin-1-yl]ethanone
SMILESCOc1cc(C(=O)N2[C@@H]3CCNC[C@H]2CC3)ccc1OC1CCN(C(C)=O)CC1
InChIInChI=1S/C22H31N3O4/c1-15(26)24-11-8-19(9-12-24)29-20-6-3-16(13-21(20)28-2)22(27)25-17-4-5-18(25)14-23-10-7-17/h3,6,13,17-19,23H,4-5,7-12,14H2,1-2H3/t17-,18+/m0/s1
InChIKeyDYODZEROSIZUGG-ZWKOTPCHSA-N
MW401.51 g/mol
LogP2.05
Rot. Bonds4

About 1-[4-[4-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2-methoxyphenoxy]piperidin-1-yl]ethanone

1-[4-[4-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2-methoxyphenoxy]piperidin-1-yl]ethanone (PubChem CID 133127375) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-[4-[4-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2-methoxyphenoxy]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2-methoxyphenoxy]piperidin-1-yl]ethanone
PubChem CID133127375
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name1-[4-[4-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2-methoxyphenoxy]piperidin-1-yl]ethanone
SMILESCOc1cc(C(=O)N2[C@@H]3CCNC[C@H]2CC3)ccc1OC1CCN(C(C)=O)CC1
InChIInChI=1S/C22H31N3O4/c1-15(26)24-11-8-19(9-12-24)29-20-6-3-16(13-21(20)28-2)22(27)25-17-4-5-18(25)14-23-10-7-17/h3,6,13,17-19,23H,4-5,7-12,14H2,1-2H3/t17-,18+/m0/s1
InChIKeyDYODZEROSIZUGG-ZWKOTPCHSA-N
XLogP2.05
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2-methoxyphenoxy]piperidin-1-yl]ethanone with MolForge

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Related Compounds

4-(1-cyclopentylpiperidin-4-yl)oxy-3-methoxy-N-pyrrolidin-3-ylbenzamide;dihydrochloride
CID 154900150
methyl 1-[4-(1-acetylpiperidin-4-yl)oxy-3-methoxybenzoyl]piperidine-2-carboxylate
CID 24790521
4-(1-acetylpiperidin-4-yl)oxy-3-methoxy-N,N-bis(prop-2-enyl)benzamide
CID 23723924
4-cyclopentyloxy-3-methoxy-N-piperidin-3-ylbenzamide;hydrochloride
CID 119426527
4-[4-(1-cyclopentylpiperidin-4-yl)oxy-3-methoxybenzoyl]piperazin-2-one
CID 25479313
1-[4-[5-(3,4-dimethylpiperazine-1-carbonyl)-2-methoxyphenoxy]piperidin-1-yl]ethanone
CID 24819154
(3,4-dimethoxyphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 110725273
4-methoxy-3-piperidin-4-yloxybenzoic acid
CID 117053793
4-(1-acetylpiperidin-4-yl)oxy-N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-3-methoxybenzamide
CID 72912652
(3,4-dimethoxyphenyl)-(2,6-dimethylpiperazin-1-yl)methanone
CID 63909017
4-(1-acetylpiperidin-4-yl)oxy-3-methoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 72936788
[4-(1-cyclopentylpiperidin-4-yl)oxy-3-methoxyphenyl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 42462257

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2-methoxyphenoxy]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2-methoxyphenoxy]piperidin-1-yl]ethanone (CID 133127375) is 1-[4-[4-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2-methoxyphenoxy]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2-methoxyphenoxy]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2-methoxyphenoxy]piperidin-1-yl]ethanone is COc1cc(C(=O)N2[C@@H]3CCNC[C@H]2CC3)ccc1OC1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[4-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2-methoxyphenoxy]piperidin-1-yl]ethanone?
The InChIKey is DYODZEROSIZUGG-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-15(26)24-11-8-19(9-12-24)29-20-6-3-16(13-21(20)28-2)22(27)25-17-4-5-18(25)14-23-10-7-17/h3,6,13,17-19,23H,4-5,7-12,14H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of 1-[4-[4-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2-methoxyphenoxy]piperidin-1-yl]ethanone?
1-[4-[4-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2-methoxyphenoxy]piperidin-1-yl]ethanone has a molecular weight of 401.51 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(1R,6S)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2-methoxyphenoxy]piperidin-1-yl]ethanone is sourced from PubChem (CID 133127375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).