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

C27H42N4O2 — CID 144958186

IUPACN-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
SMILESCN1CC23Cc4ccc(O)cc4[C@@](C)(C2)[C@@H](N(C)CC2CCN(C(=O)NC(C)(C)C)CC2)C13
InChIInChI=1S/C27H42N4O2/c1-25(2,3)28-24(33)31-11-9-18(10-12-31)15-29(5)22-23-27(17-30(23)6)14-19-7-8-20(32)13-21(19)26(22,4)16-27/h7-8,13,18,22-23,32H,9-12,14-17H2,1-6H3,(H,28,33)/t22-,23?,26+,27?/m0/s1
InChIKeyRDZCOSSMLGCRSS-SOTJKVRKSA-N
MW454.66 g/mol
LogP3.43
Rot. Bonds3

About 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

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 (PubChem CID 144958186) has the molecular formula C27H42N4O2 and a molecular weight of 454.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID144958186
Molecular FormulaC27H42N4O2
Molecular Weight454.66 g/mol
Exact Mass454.33
IUPAC NameN-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
SMILESCN1CC23Cc4ccc(O)cc4[C@@](C)(C2)[C@@H](N(C)CC2CCN(C(=O)NC(C)(C)C)CC2)C13
InChIInChI=1S/C27H42N4O2/c1-25(2,3)28-24(33)31-11-9-18(10-12-31)15-29(5)22-23-27(17-30(23)6)14-19-7-8-20(32)13-21(19)26(22,4)16-27/h7-8,13,18,22-23,32H,9-12,14-17H2,1-6H3,(H,28,33)/t22-,23?,26+,27?/m0/s1
InChIKeyRDZCOSSMLGCRSS-SOTJKVRKSA-N
XLogP3.43
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.66
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
(1R,11R)-10-(dimethylamino)-1,9-dimethyl-11-[methyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]tricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-ol
CID 144958138
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
(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)-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
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
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-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
(5S,10S)-13-hydroxy-N,3-dimethyl-3,7-diazapentacyclo[8.7.1.01,4.05,10.011,16]octadeca-11(16),12,14-triene-7-carbothioamide
CID 144978595
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
4-[[(4-bromothiophene-2-carbonyl)amino]methyl]-N-tert-butylpiperidine-1-carboxamide
CID 71806763
N-cyclopropyl-N-[1-[2-[(9R,11R)-6-hydroxy-10,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-9-yl]ethyl]piperidin-4-yl]benzenesulfonamide
CID 145047243

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CC23Cc4ccc(O)cc4[C@@](C)(C2)[C@@H](N(C)CC2CCN(C(=O)NC(C)(C)C)CC2)C13.
What is the InChIKey of 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?
The InChIKey is RDZCOSSMLGCRSS-SOTJKVRKSA-N. The full InChI is InChI=1S/C27H42N4O2/c1-25(2,3)28-24(33)31-11-9-18(10-12-31)15-29(5)22-23-27(17-30(23)6)14-19-7-8-20(32)13-21(19)26(22,4)16-27/h7-8,13,18,22-23,32H,9-12,14-17H2,1-6H3,(H,28,33)/t22-,23?,26+,27?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 454.66 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144958186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).