(2R)-11-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C25H35N3O3 — CID 171153740

IUPAC(2R)-11-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCc1cccc(OCC(=O)N2CCC(N3CC4CC(C3)[C@H]3CCCC(=O)N3C4)CC2)c1
InChIInChI=1S/C25H35N3O3/c1-18-4-2-5-22(12-18)31-17-25(30)26-10-8-21(9-11-26)27-14-19-13-20(16-27)23-6-3-7-24(29)28(23)15-19/h2,4-5,12,19-21,23H,3,6-11,13-17H2,1H3/t19?,20?,23-/m1/s1
InChIKeyCSISHBYUMMJUPR-YABDQXBESA-N
MW425.57 g/mol
LogP2.70
Rot. Bonds4

About (2R)-11-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(2R)-11-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 171153740) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is (2R)-11-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(2R)-11-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID171153740
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name(2R)-11-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCc1cccc(OCC(=O)N2CCC(N3CC4CC(C3)[C@H]3CCCC(=O)N3C4)CC2)c1
InChIInChI=1S/C25H35N3O3/c1-18-4-2-5-22(12-18)31-17-25(30)26-10-8-21(9-11-26)27-14-19-13-20(16-27)23-6-3-7-24(29)28(23)15-19/h2,4-5,12,19-21,23H,3,6-11,13-17H2,1H3/t19?,20?,23-/m1/s1
InChIKeyCSISHBYUMMJUPR-YABDQXBESA-N
XLogP2.70
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-11-[1-(2-ethoxyacetyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804188
N-(4-methoxyphenyl)-4-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]piperidine-1-carboxamide
CID 110195212
(1R,2R,9R)-11-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110195177
(2R)-11-[4-[2-(4-fluorophenoxy)acetyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171153798
(1R,2R,9R)-11-[1-[3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110195187
N-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]acetamide
CID 49348967
1-[2-(3-methylphenoxy)acetyl]piperidine-4-carboxylate
CID 9156848
2-(3-methoxyphenyl)-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]acetamide
CID 110195525
2-(3-methylphenoxy)-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]ethanone
CID 90617132
(1R,2R,9R)-11-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110195076
1-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone;oxalic acid
CID 17385023
1-[3-[2-[4-(methylamino)piperidin-1-yl]-2-oxoethoxy]phenyl]pyrrolidin-2-one
CID 119561650

Frequently Asked Questions

What is the IUPAC name of (2R)-11-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (2R)-11-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 171153740) is (2R)-11-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (2R)-11-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (2R)-11-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is Cc1cccc(OCC(=O)N2CCC(N3CC4CC(C3)[C@H]3CCCC(=O)N3C4)CC2)c1.
What is the InChIKey of (2R)-11-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is CSISHBYUMMJUPR-YABDQXBESA-N. The full InChI is InChI=1S/C25H35N3O3/c1-18-4-2-5-22(12-18)31-17-25(30)26-10-8-21(9-11-26)27-14-19-13-20(16-27)23-6-3-7-24(29)28(23)15-19/h2,4-5,12,19-21,23H,3,6-11,13-17H2,1H3/t19?,20?,23-/m1/s1.
What are the key properties of (2R)-11-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(2R)-11-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 425.57 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-11-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 171153740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).