(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine;(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide

C60H72N4O3 — CID 158110793

IUPAC(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine;(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide
SMILESCN(C)[C@H]1CCC2=CC3=CC[C@]4(C)[C@@H](c5ccc6ccncc6c5)CC[C@H]4C34CC[C@]2(C1)O4.C[C@]12CC=C3C=C4CC[C@H]([N+](C)(C)[O-])C[C@]45CCC3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1
InChIInChI=1S/C30H36N2O2.C30H36N2O/c1-28-12-10-24-17-23-6-7-25(32(2,3)33)18-29(23)13-14-30(24,34-29)27(28)9-8-26(28)21-5-4-20-11-15-31-19-22(20)16-21;1-28-12-10-24-17-23-6-7-25(32(2)3)18-29(23)13-14-30(24,33-29)27(28)9-8-26(28)21-5-4-20-11-15-31-19-22(20)16-21/h4-5,10-11,15-17,19,25-27H,6-9,12-14,18H2,1-3H3;4-5,10-11,15-17,19,25-27H,6-9,12-14,18H2,1-3H3/t2*25-,26+,27+,28+,29+,30?/m00/s1
InChIKeyFQKFYJATHPGDOC-PNMUSDBTSA-N
MW897.26 g/mol
LogP12.83
Rot. Bonds4

About (2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine;(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide

(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine;(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide (PubChem CID 158110793) has the molecular formula C60H72N4O3 and a molecular weight of 897.26 g/mol. Its IUPAC name is (2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine;(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide.

Molecular Properties

Compound Name(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine;(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide
PubChem CID158110793
Molecular FormulaC60H72N4O3
Molecular Weight897.26 g/mol
Exact Mass896.56
IUPAC Name(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine;(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide
SMILESCN(C)[C@H]1CCC2=CC3=CC[C@]4(C)[C@@H](c5ccc6ccncc6c5)CC[C@H]4C34CC[C@]2(C1)O4.C[C@]12CC=C3C=C4CC[C@H]([N+](C)(C)[O-])C[C@]45CCC3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1
InChIInChI=1S/C30H36N2O2.C30H36N2O/c1-28-12-10-24-17-23-6-7-25(32(2,3)33)18-29(23)13-14-30(24,34-29)27(28)9-8-26(28)21-5-4-20-11-15-31-19-22(20)16-21;1-28-12-10-24-17-23-6-7-25(32(2)3)18-29(23)13-14-30(24,33-29)27(28)9-8-26(28)21-5-4-20-11-15-31-19-22(20)16-21/h4-5,10-11,15-17,19,25-27H,6-9,12-14,18H2,1-3H3;4-5,10-11,15-17,19,25-27H,6-9,12-14,18H2,1-3H3/t2*25-,26+,27+,28+,29+,30?/m00/s1
InChIKeyFQKFYJATHPGDOC-PNMUSDBTSA-N
XLogP12.83
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.26
LogP ≤ 512.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine;(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide with MolForge

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Related Compounds

(1S,2R,14R,16R)-N-cyclopropyl-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 118202725
N-[(1S,2R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-N-methylhydroxylamine
CID 118202882
5-isoquinolin-7-yl-N,6-dimethyl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 123923722
(1S,2R,6R,14R)-5-isoquinolin-7-yl-N,6-dimethyl-N-propyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 159480589
N-(2,2-difluoroethyl)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 123687644
(1S,2R,16R)-N-(2-fluoroethyl)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 118202827
ethane;(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol
CID 162181420
(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-N,N-dipropyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 126502143
(1S,2R,16R)-5-isoquinolin-7-yl-N-(2-methoxyethyl)-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 118202828
7-[(1S,2R,14S,16R)-6,14-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
CID 139294076
(2R,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 140941002
(2R,6R,14R,16R)-N-cyclopropyl-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 140940995

Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine;(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide?
The IUPAC name of (2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine;(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide (CID 158110793) is (2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine;(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide.
What is the SMILES notation for (2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine;(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide?
The canonical SMILES for (2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine;(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide is CN(C)[C@H]1CCC2=CC3=CC[C@]4(C)[C@@H](c5ccc6ccncc6c5)CC[C@H]4C34CC[C@]2(C1)O4.C[C@]12CC=C3C=C4CC[C@H]([N+](C)(C)[O-])C[C@]45CCC3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1.
What is the InChIKey of (2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine;(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide?
The InChIKey is FQKFYJATHPGDOC-PNMUSDBTSA-N. The full InChI is InChI=1S/C30H36N2O2.C30H36N2O/c1-28-12-10-24-17-23-6-7-25(32(2,3)33)18-29(23)13-14-30(24,34-29)27(28)9-8-26(28)21-5-4-20-11-15-31-19-22(20)16-21;1-28-12-10-24-17-23-6-7-25(32(2)3)18-29(23)13-14-30(24,33-29)27(28)9-8-26(28)21-5-4-20-11-15-31-19-22(20)16-21/h4-5,10-11,15-17,19,25-27H,6-9,12-14,18H2,1-3H3;4-5,10-11,15-17,19,25-27H,6-9,12-14,18H2,1-3H3/t2*25-,26+,27+,28+,29+,30?/m00/s1.
What are the key properties of (2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine;(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide?
(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine;(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide has a molecular weight of 897.26 g/mol, XLogP of 12.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine;(2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide is sourced from PubChem (CID 158110793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).