[(2R,4S)-2-benzyl-4-[2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone

C30H34N2O3 — CID 57167688

IUPAC[(2R,4S)-2-benzyl-4-[2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)N2CC[C@H](NCCc3ccc4cc3OCO4)C[C@H]2Cc2ccccc2)c1
InChIInChI=1S/C30H34N2O3/c1-21-14-22(2)16-25(15-21)30(33)32-13-11-26(18-27(32)17-23-6-4-3-5-7-23)31-12-10-24-8-9-28-19-29(24)35-20-34-28/h3-9,14-16,19,26-27,31H,10-13,17-18,20H2,1-2H3/t26-,27+/m0/s1
InChIKeyHJYNUKDQPYODEA-RRPNLBNLSA-N
MW470.61 g/mol
LogP5.08
Rot. Bonds7

About [(2R,4S)-2-benzyl-4-[2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone

[(2R,4S)-2-benzyl-4-[2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone (PubChem CID 57167688) has the molecular formula C30H34N2O3 and a molecular weight of 470.61 g/mol. Its IUPAC name is [(2R,4S)-2-benzyl-4-[2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[(2R,4S)-2-benzyl-4-[2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
PubChem CID57167688
Molecular FormulaC30H34N2O3
Molecular Weight470.61 g/mol
Exact Mass470.26
IUPAC Name[(2R,4S)-2-benzyl-4-[2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)N2CC[C@H](NCCc3ccc4cc3OCO4)C[C@H]2Cc2ccccc2)c1
InChIInChI=1S/C30H34N2O3/c1-21-14-22(2)16-25(15-21)30(33)32-13-11-26(18-27(32)17-23-6-4-3-5-7-23)31-12-10-24-8-9-28-19-29(24)35-20-34-28/h3-9,14-16,19,26-27,31H,10-13,17-18,20H2,1-2H3/t26-,27+/m0/s1
InChIKeyHJYNUKDQPYODEA-RRPNLBNLSA-N
XLogP5.08
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R,4S)-2-benzyl-4-[2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone with MolForge

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Related Compounds

[(2R,4S)-2-benzyl-4-[2-(2-chlorophenyl)ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57185217
[(2S,4S)-2-benzyl-4-[2-(2-chlorophenyl)ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57261989
[(2R,4S)-2-benzyl-4-[2-[4-(trifluoromethyl)phenyl]ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57031360
[(2S,4S)-2-benzyl-4-[3-[3-(trifluoromethyl)phenyl]propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57161044
[(2R,4S)-2-benzyl-4-[3-(2,5-dimethoxyphenyl)propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57259688
[(2S,4S)-2-benzyl-4-(2-ethylanilino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 67702793
[(2S,4S)-2-benzyl-4-[(4-methoxynaphthalen-1-yl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57065829
[(2S,4R)-2-benzyl-4-(pyridin-3-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57019367
[(2R,4S)-2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57011750
[(2S,4S)-2-benzyl-4-[(2,5-dimethoxyphenyl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57002073
[(2S,4S)-2-benzyl-4-[2-(4-chlorophenyl)ethylamino]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 57053086
[(2S,4S)-2-benzyl-4-[2-(4-chlorophenyl)ethylamino]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 22851591

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2-benzyl-4-[2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone?
The IUPAC name of [(2R,4S)-2-benzyl-4-[2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone (CID 57167688) is [(2R,4S)-2-benzyl-4-[2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone.
What is the SMILES notation for [(2R,4S)-2-benzyl-4-[2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone?
The canonical SMILES for [(2R,4S)-2-benzyl-4-[2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone is Cc1cc(C)cc(C(=O)N2CC[C@H](NCCc3ccc4cc3OCO4)C[C@H]2Cc2ccccc2)c1.
What is the InChIKey of [(2R,4S)-2-benzyl-4-[2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone?
The InChIKey is HJYNUKDQPYODEA-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H34N2O3/c1-21-14-22(2)16-25(15-21)30(33)32-13-11-26(18-27(32)17-23-6-4-3-5-7-23)31-12-10-24-8-9-28-19-29(24)35-20-34-28/h3-9,14-16,19,26-27,31H,10-13,17-18,20H2,1-2H3/t26-,27+/m0/s1.
What are the key properties of [(2R,4S)-2-benzyl-4-[2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone?
[(2R,4S)-2-benzyl-4-[2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone has a molecular weight of 470.61 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2-benzyl-4-[2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)ethylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone is sourced from PubChem (CID 57167688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).