[4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone

C20H28N2O3 — CID 11898797

IUPAC[4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN([C@@H]3C[C@H]4CC[C@@H]3C4)CC2)cc1OC
InChIInChI=1S/C20H28N2O3/c1-24-18-6-5-16(13-19(18)25-2)20(23)22-9-7-21(8-10-22)17-12-14-3-4-15(17)11-14/h5-6,13-15,17H,3-4,7-12H2,1-2H3/t14-,15+,17+/m0/s1
InChIKeyLLHWPYAVACLBDG-ZMSDIMECSA-N
MW344.45 g/mol
LogP2.65
Rot. Bonds4

About [4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone

[4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 11898797) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is [4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID11898797
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name[4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN([C@@H]3C[C@H]4CC[C@@H]3C4)CC2)cc1OC
InChIInChI=1S/C20H28N2O3/c1-24-18-6-5-16(13-19(18)25-2)20(23)22-9-7-21(8-10-22)17-12-14-3-4-15(17)11-14/h5-6,13-15,17H,3-4,7-12H2,1-2H3/t14-,15+,17+/m0/s1
InChIKeyLLHWPYAVACLBDG-ZMSDIMECSA-N
XLogP2.65
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 11897025
(3,4-dimethoxyphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 110725273
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
1-[3-[1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]-2-methylpropan-1-one
CID 66970812
1-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]propan-1-one
CID 58771961
(3,4-dimethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 60818753
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3,4-dimethoxybenzamide
CID 6952784
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-dimethoxybenzamide
CID 11907103
[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 108533494
(4-aminophenyl)-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methanone
CID 108934968
N-(2-bicyclo[2.2.1]heptanyl)-2-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-6-methylpyridine-3-carboxamide
CID 42867171

Frequently Asked Questions

What is the IUPAC name of [4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone (CID 11898797) is [4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CCN([C@@H]3C[C@H]4CC[C@@H]3C4)CC2)cc1OC.
What is the InChIKey of [4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is LLHWPYAVACLBDG-ZMSDIMECSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-24-18-6-5-16(13-19(18)25-2)20(23)22-9-7-21(8-10-22)17-12-14-3-4-15(17)11-14/h5-6,13-15,17H,3-4,7-12H2,1-2H3/t14-,15+,17+/m0/s1.
What are the key properties of [4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
[4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 344.45 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 11898797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).