(1R,13R)-N-[[1-(4,4-dimethylpent-1-en-2-yl)piperidin-4-yl]methyl]-N,1,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,6-dien-13-amine

C28H47N3 — CID 134592328

IUPAC(1R,13R)-N-[[1-(4,4-dimethylpent-1-en-2-yl)piperidin-4-yl]methyl]-N,1,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,6-dien-13-amine
SMILESC=C(CC(C)(C)C)N1CCC(CN(C)[C@H]2C3CC4=CCCC=C4[C@@]2(C)CCN3C)CC1
InChIInChI=1S/C28H47N3/c1-21(19-27(2,3)4)31-15-12-22(13-16-31)20-30(7)26-25-18-23-10-8-9-11-24(23)28(26,5)14-17-29(25)6/h10-11,22,25-26H,1,8-9,12-20H2,2-7H3/t25?,26-,28+/m0/s1
InChIKeyPLEUIAYMNKKHEA-ZLEDJERYSA-N
MW425.71 g/mol
LogP5.71
Rot. Bonds5

About (1R,13R)-N-[[1-(4,4-dimethylpent-1-en-2-yl)piperidin-4-yl]methyl]-N,1,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,6-dien-13-amine

(1R,13R)-N-[[1-(4,4-dimethylpent-1-en-2-yl)piperidin-4-yl]methyl]-N,1,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,6-dien-13-amine (PubChem CID 134592328) has the molecular formula C28H47N3 and a molecular weight of 425.71 g/mol. Its IUPAC name is (1R,13R)-N-[[1-(4,4-dimethylpent-1-en-2-yl)piperidin-4-yl]methyl]-N,1,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,6-dien-13-amine.

Molecular Properties

Compound Name(1R,13R)-N-[[1-(4,4-dimethylpent-1-en-2-yl)piperidin-4-yl]methyl]-N,1,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,6-dien-13-amine
PubChem CID134592328
Molecular FormulaC28H47N3
Molecular Weight425.71 g/mol
Exact Mass425.38
IUPAC Name(1R,13R)-N-[[1-(4,4-dimethylpent-1-en-2-yl)piperidin-4-yl]methyl]-N,1,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,6-dien-13-amine
SMILESC=C(CC(C)(C)C)N1CCC(CN(C)[C@H]2C3CC4=CCCC=C4[C@@]2(C)CCN3C)CC1
InChIInChI=1S/C28H47N3/c1-21(19-27(2,3)4)31-15-12-22(13-16-31)20-30(7)26-25-18-23-10-8-9-11-24(23)28(26,5)14-17-29(25)6/h10-11,22,25-26H,1,8-9,12-20H2,2-7H3/t25?,26-,28+/m0/s1
InChIKeyPLEUIAYMNKKHEA-ZLEDJERYSA-N
XLogP5.71
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.71
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,13R)-N-[[1-(4,4-dimethylpent-1-en-2-yl)piperidin-4-yl]methyl]-N,1,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,6-dien-13-amine with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[[[(1R,9R,13R)-4-methoxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-methylamino]methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 118507362
(1S,9R,13R)-13-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 126665232
(1R,9R,13R)-13-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 118507247
(1R,9R,13R)-1,10-dimethyl-13-[methyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 118507292
(1S,9R,13R)-13-[(1-benzylsulfonylpiperidin-4-yl)methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 126665244
N-tert-butyl-4-[[[(1S,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-methylamino]methyl]piperidine-1-carboxamide;2-isocyanato-2-methylpropane;(1S,9R,13R)-4-methoxy-N,1,10-trimethyl-N-(piperidin-4-ylmethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine
CID 160549262
2,2-dimethyloxirane;(1S,9R,13R)-13-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;(1S,9R,13R)-4-methoxy-N,1,10-trimethyl-N-(piperidin-4-ylmethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine
CID 159183654
tert-butyl 4-[[[(1R,9S,13S)-4-hydroxy-1,10-dimethyl-13-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trienyl]-methylamino]methyl]piperidine-1-carboxylate
CID 144623296
tert-butyl 4-[[[(1S,9R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]amino]methyl]piperidine-1-carboxylate
CID 90123043
N-tert-butyl-4-[[[(9R,10R)-6-hydroxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl]-methylamino]methyl]piperidine-1-carboxamide
CID 144958186
(4R)-4-(2-ethylphenyl)-1,2,4-trimethyl-N-[[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]methyl]piperidin-3-amine
CID 134592444
tert-butyl 4-[[[(1R,13S)-1,10-dimethyl-4-(2-methylpropanoyloxy)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]amino]methyl]piperidine-1-carboxylate
CID 90148688

Frequently Asked Questions

What is the IUPAC name of (1R,13R)-N-[[1-(4,4-dimethylpent-1-en-2-yl)piperidin-4-yl]methyl]-N,1,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,6-dien-13-amine?
The IUPAC name of (1R,13R)-N-[[1-(4,4-dimethylpent-1-en-2-yl)piperidin-4-yl]methyl]-N,1,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,6-dien-13-amine (CID 134592328) is (1R,13R)-N-[[1-(4,4-dimethylpent-1-en-2-yl)piperidin-4-yl]methyl]-N,1,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,6-dien-13-amine.
What is the SMILES notation for (1R,13R)-N-[[1-(4,4-dimethylpent-1-en-2-yl)piperidin-4-yl]methyl]-N,1,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,6-dien-13-amine?
The canonical SMILES for (1R,13R)-N-[[1-(4,4-dimethylpent-1-en-2-yl)piperidin-4-yl]methyl]-N,1,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,6-dien-13-amine is C=C(CC(C)(C)C)N1CCC(CN(C)[C@H]2C3CC4=CCCC=C4[C@@]2(C)CCN3C)CC1.
What is the InChIKey of (1R,13R)-N-[[1-(4,4-dimethylpent-1-en-2-yl)piperidin-4-yl]methyl]-N,1,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,6-dien-13-amine?
The InChIKey is PLEUIAYMNKKHEA-ZLEDJERYSA-N. The full InChI is InChI=1S/C28H47N3/c1-21(19-27(2,3)4)31-15-12-22(13-16-31)20-30(7)26-25-18-23-10-8-9-11-24(23)28(26,5)14-17-29(25)6/h10-11,22,25-26H,1,8-9,12-20H2,2-7H3/t25?,26-,28+/m0/s1.
What are the key properties of (1R,13R)-N-[[1-(4,4-dimethylpent-1-en-2-yl)piperidin-4-yl]methyl]-N,1,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,6-dien-13-amine?
(1R,13R)-N-[[1-(4,4-dimethylpent-1-en-2-yl)piperidin-4-yl]methyl]-N,1,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,6-dien-13-amine has a molecular weight of 425.71 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13R)-N-[[1-(4,4-dimethylpent-1-en-2-yl)piperidin-4-yl]methyl]-N,1,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,6-dien-13-amine is sourced from PubChem (CID 134592328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).