[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C22H30N2O4 — CID 18389439

IUPAC[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(C[C@@H]3C[C@H]4C=C[C@H]3C4)CC2)cc(OC)c1OC
InChIInChI=1S/C22H30N2O4/c1-26-19-12-17(13-20(27-2)21(19)28-3)22(25)24-8-6-23(7-9-24)14-18-11-15-4-5-16(18)10-15/h4-5,12-13,15-16,18H,6-11,14H2,1-3H3/t15-,16-,18-/m0/s1
InChIKeyQCNAYMQWEXXBLQ-BQFCYCMXSA-N
MW386.49 g/mol
LogP2.68
Rot. Bonds6

About [4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 18389439) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is [4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID18389439
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(C[C@@H]3C[C@H]4C=C[C@H]3C4)CC2)cc(OC)c1OC
InChIInChI=1S/C22H30N2O4/c1-26-19-12-17(13-20(27-2)21(19)28-3)22(25)24-8-6-23(7-9-24)14-18-11-15-4-5-16(18)10-15/h4-5,12-13,15-16,18H,6-11,14H2,1-3H3/t15-,16-,18-/m0/s1
InChIKeyQCNAYMQWEXXBLQ-BQFCYCMXSA-N
XLogP2.68
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone with MolForge

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Related Compounds

[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 18389438
[4-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 7354682
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 11893055
[4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 98194660
[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 139403659
[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 139403658
4-[[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol
CID 2880200
[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone;oxalic acid
CID 17384916
(3-chloro-4,5-dimethoxyphenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 51151969
[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116506
1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17385146
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine
CID 98124188

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 18389439) is [4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCN(C[C@@H]3C[C@H]4C=C[C@H]3C4)CC2)cc(OC)c1OC.
What is the InChIKey of [4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is QCNAYMQWEXXBLQ-BQFCYCMXSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-26-19-12-17(13-20(27-2)21(19)28-3)22(25)24-8-6-23(7-9-24)14-18-11-15-4-5-16(18)10-15/h4-5,12-13,15-16,18H,6-11,14H2,1-3H3/t15-,16-,18-/m0/s1.
What are the key properties of [4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 386.49 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 18389439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).