3-(4-cyanophenyl)-1-ethyl-1-[(1R,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea;bis((1R,9R,13R)-N-ethyl-4-methoxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine);1-isocyanato-4-isocyanobenzene;methane

C67H88N10O5 — CID 159361688

IUPAC3-(4-cyanophenyl)-1-ethyl-1-[(1R,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea;bis((1R,9R,13R)-N-ethyl-4-methoxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine);1-isocyanato-4-isocyanobenzene;methane
SMILESC.CCN(C(=O)Nc1ccc(C#N)cc1)[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C.CCN[C@H]1[C@H]2Cc3ccc(OC)cc3[C@@]1(C)CCN2C.CCN[C@H]1[C@H]2Cc3ccc(OC)cc3[C@@]1(C)CCN2C.[C-]#[N+]c1ccc(N=C=O)cc1
InChIInChI=1S/C24H28N4O2.2C17H26N2O.C8H4N2O.CH4/c1-4-28(23(30)26-18-8-5-16(15-25)6-9-18)22-21-13-17-7-10-19(29)14-20(17)24(22,2)11-12-27(21)3;2*1-5-18-16-15-10-12-6-7-13(20-4)11-14(12)17(16,2)8-9-19(15)3;1-9-7-2-4-8(5-3-7)10-6-11;/h5-10,14,21-22,29H,4,11-13H2,1-3H3,(H,26,30);2*6-7,11,15-16,18H,5,8-10H2,1-4H3;2-5H;1H4/t21-,22+,24-;2*15-,16+,17-;;/m111../s1
InChIKeyLIPWAMLHFDRKSN-JOJVMQDVSA-N
MW1113.51 g/mol
LogP10.93
Rot. Bonds10

About 3-(4-cyanophenyl)-1-ethyl-1-[(1R,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea;bis((1R,9R,13R)-N-ethyl-4-methoxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine);1-isocyanato-4-isocyanobenzene;methane

3-(4-cyanophenyl)-1-ethyl-1-[(1R,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea;bis((1R,9R,13R)-N-ethyl-4-methoxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine);1-isocyanato-4-isocyanobenzene;methane (PubChem CID 159361688) has the molecular formula C67H88N10O5 and a molecular weight of 1113.51 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-1-ethyl-1-[(1R,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea;bis((1R,9R,13R)-N-ethyl-4-methoxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine);1-isocyanato-4-isocyanobenzene;methane.

Molecular Properties

Compound Name3-(4-cyanophenyl)-1-ethyl-1-[(1R,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea;bis((1R,9R,13R)-N-ethyl-4-methoxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine);1-isocyanato-4-isocyanobenzene;methane
PubChem CID159361688
Molecular FormulaC67H88N10O5
Molecular Weight1113.51 g/mol
Exact Mass1112.69
IUPAC Name3-(4-cyanophenyl)-1-ethyl-1-[(1R,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea;bis((1R,9R,13R)-N-ethyl-4-methoxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine);1-isocyanato-4-isocyanobenzene;methane
SMILESC.CCN(C(=O)Nc1ccc(C#N)cc1)[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C.CCN[C@H]1[C@H]2Cc3ccc(OC)cc3[C@@]1(C)CCN2C.CCN[C@H]1[C@H]2Cc3ccc(OC)cc3[C@@]1(C)CCN2C.[C-]#[N+]c1ccc(N=C=O)cc1
InChIInChI=1S/C24H28N4O2.2C17H26N2O.C8H4N2O.CH4/c1-4-28(23(30)26-18-8-5-16(15-25)6-9-18)22-21-13-17-7-10-19(29)14-20(17)24(22,2)11-12-27(21)3;2*1-5-18-16-15-10-12-6-7-13(20-4)11-14(12)17(16,2)8-9-19(15)3;1-9-7-2-4-8(5-3-7)10-6-11;/h5-10,14,21-22,29H,4,11-13H2,1-3H3,(H,26,30);2*6-7,11,15-16,18H,5,8-10H2,1-4H3;2-5H;1H4/t21-,22+,24-;2*15-,16+,17-;;/m111../s1
InChIKeyLIPWAMLHFDRKSN-JOJVMQDVSA-N
XLogP10.93
TPSA162.39 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.51
LogP ≤ 510.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 3-(4-cyanophenyl)-1-ethyl-1-[(1R,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea;bis((1R,9R,13R)-N-ethyl-4-methoxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine);1-isocyanato-4-isocyanobenzene;methane with MolForge

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Related Compounds

3-(4-cyanophenyl)-1-[(1R,13S)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-1-methylurea
CID 90148761
13-[(4-cyanophenyl)carbamoyl-methylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 123418564
(1S,9R,13S)-4-methoxy-1,10-dimethyl-N-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine
CID 126665191
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
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
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
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
1-[4-(2H-azirin-2-yl)phenyl]-3-[(1S,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea
CID 126690872
(1R,9R,13S)-1,10-dimethyl-13-(3-phenylpropylamino)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 118507351
N-[(9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methylcyclohexanecarboxamide
CID 140641117
N-(4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl)-1-phenylmethanesulfonamide
CID 123171932
(9R,13S)-13-[2-(4-tert-butylphenyl)ethylamino]-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 140641094

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-1-ethyl-1-[(1R,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea;bis((1R,9R,13R)-N-ethyl-4-methoxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine);1-isocyanato-4-isocyanobenzene;methane?
The IUPAC name of 3-(4-cyanophenyl)-1-ethyl-1-[(1R,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea;bis((1R,9R,13R)-N-ethyl-4-methoxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine);1-isocyanato-4-isocyanobenzene;methane (CID 159361688) is 3-(4-cyanophenyl)-1-ethyl-1-[(1R,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea;bis((1R,9R,13R)-N-ethyl-4-methoxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine);1-isocyanato-4-isocyanobenzene;methane.
What is the SMILES notation for 3-(4-cyanophenyl)-1-ethyl-1-[(1R,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea;bis((1R,9R,13R)-N-ethyl-4-methoxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine);1-isocyanato-4-isocyanobenzene;methane?
The canonical SMILES for 3-(4-cyanophenyl)-1-ethyl-1-[(1R,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea;bis((1R,9R,13R)-N-ethyl-4-methoxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine);1-isocyanato-4-isocyanobenzene;methane is C.CCN(C(=O)Nc1ccc(C#N)cc1)[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C.CCN[C@H]1[C@H]2Cc3ccc(OC)cc3[C@@]1(C)CCN2C.CCN[C@H]1[C@H]2Cc3ccc(OC)cc3[C@@]1(C)CCN2C.[C-]#[N+]c1ccc(N=C=O)cc1.
What is the InChIKey of 3-(4-cyanophenyl)-1-ethyl-1-[(1R,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea;bis((1R,9R,13R)-N-ethyl-4-methoxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine);1-isocyanato-4-isocyanobenzene;methane?
The InChIKey is LIPWAMLHFDRKSN-JOJVMQDVSA-N. The full InChI is InChI=1S/C24H28N4O2.2C17H26N2O.C8H4N2O.CH4/c1-4-28(23(30)26-18-8-5-16(15-25)6-9-18)22-21-13-17-7-10-19(29)14-20(17)24(22,2)11-12-27(21)3;2*1-5-18-16-15-10-12-6-7-13(20-4)11-14(12)17(16,2)8-9-19(15)3;1-9-7-2-4-8(5-3-7)10-6-11;/h5-10,14,21-22,29H,4,11-13H2,1-3H3,(H,26,30);2*6-7,11,15-16,18H,5,8-10H2,1-4H3;2-5H;1H4/t21-,22+,24-;2*15-,16+,17-;;/m111../s1.
What are the key properties of 3-(4-cyanophenyl)-1-ethyl-1-[(1R,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea;bis((1R,9R,13R)-N-ethyl-4-methoxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine);1-isocyanato-4-isocyanobenzene;methane?
3-(4-cyanophenyl)-1-ethyl-1-[(1R,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea;bis((1R,9R,13R)-N-ethyl-4-methoxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine);1-isocyanato-4-isocyanobenzene;methane has a molecular weight of 1113.51 g/mol, XLogP of 10.93, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-1-ethyl-1-[(1R,9R,13R)-4-hydroxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]urea;bis((1R,9R,13R)-N-ethyl-4-methoxy-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-amine);1-isocyanato-4-isocyanobenzene;methane is sourced from PubChem (CID 159361688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).