(2R,5S,6R,14R,16R)-N,6-dimethyl-5-naphthalen-2-yl-N-(trideuteriomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide

C31H37NO2 — CID 157201699

IUPAC(2R,5S,6R,14R,16R)-N,6-dimethyl-5-naphthalen-2-yl-N-(trideuteriomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide
SMILES[2H]C([2H])([2H])[N+](C)([O-])[C@@H]1CCC2=CC3=CC[C@]4(C)[C@@H](c5ccc6ccccc6c5)CC[C@H]4C34CC[C@]2(C1)O4
InChIInChI=1S/C31H37NO2/c1-29-15-14-25-19-24-10-11-26(32(2,3)33)20-30(24)16-17-31(25,34-30)28(29)13-12-27(29)23-9-8-21-6-4-5-7-22(21)18-23/h4-9,14,18-19,26-28H,10-13,15-17,20H2,1-3H3/t26-,27-,28-,29-,30-,31?/m1/s1/i2D3/t26-,27-,28-,29-,30-,31?,32?
InChIKeyXMTYNZWSIOTIDM-KSBCNNNESA-N
MW458.66 g/mol
LogP7.02
Rot. Bonds3

About (2R,5S,6R,14R,16R)-N,6-dimethyl-5-naphthalen-2-yl-N-(trideuteriomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide

(2R,5S,6R,14R,16R)-N,6-dimethyl-5-naphthalen-2-yl-N-(trideuteriomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide (PubChem CID 157201699) has the molecular formula C31H37NO2 and a molecular weight of 458.66 g/mol. Its IUPAC name is (2R,5S,6R,14R,16R)-N,6-dimethyl-5-naphthalen-2-yl-N-(trideuteriomethyl)-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,14R,16R)-N,6-dimethyl-5-naphthalen-2-yl-N-(trideuteriomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide
PubChem CID157201699
Molecular FormulaC31H37NO2
Molecular Weight458.66 g/mol
Exact Mass458.30
IUPAC Name(2R,5S,6R,14R,16R)-N,6-dimethyl-5-naphthalen-2-yl-N-(trideuteriomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide
SMILES[2H]C([2H])([2H])[N+](C)([O-])[C@@H]1CCC2=CC3=CC[C@]4(C)[C@@H](c5ccc6ccccc6c5)CC[C@H]4C34CC[C@]2(C1)O4
InChIInChI=1S/C31H37NO2/c1-29-15-14-25-19-24-10-11-26(32(2,3)33)20-30(24)16-17-31(25,34-30)28(29)13-12-27(29)23-9-8-21-6-4-5-7-22(21)18-23/h4-9,14,18-19,26-28H,10-13,15-17,20H2,1-3H3/t26-,27-,28-,29-,30-,31?/m1/s1/i2D3/t26-,27-,28-,29-,30-,31?,32?
InChIKeyXMTYNZWSIOTIDM-KSBCNNNESA-N
XLogP7.02
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.66
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,14R,16R)-N,6-dimethyl-5-naphthalen-2-yl-N-(trideuteriomethyl)-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,5S,6R,14R,16R)-N-ethyl-6-methyl-5-naphthalen-2-yl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide
CID 126502086
(1S,2R,5S,6R,14S,16R)-N-(2,2-difluoroethyl)-N,6-dimethyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide
CID 126502082
(1S,2R,5S,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol
CID 134590200
(1S,2R,5S,6R,14S,16R)-N-cyclopropyl-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 126502014
7-[(2R,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-7-azabicyclo[2.2.1]heptane
CID 134506329
1-[(1S,2R,5S,6R,14S,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine
CID 126501996
(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
(1S,2R,5S,6R,14R,16R)-N-ethyl-6-methyl-5-naphthalen-2-yl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 126502005
4-[(2R,5S,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-4-oxidomorpholin-4-ium
CID 134506422
4-[(1S,2R,5S,6R,14S,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-4-oxidomorpholin-4-ium
CID 126502067
(1S,2R,5S,6R,14S)-N,6-dimethyl-5-naphthalen-2-yl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 160528441
1-[(1S,2R,5S,6R,14S)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]azetidin-3-ol
CID 159457175

Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R,14R,16R)-N,6-dimethyl-5-naphthalen-2-yl-N-(trideuteriomethyl)-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,14R,16R)-N,6-dimethyl-5-naphthalen-2-yl-N-(trideuteriomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide (CID 157201699) is (2R,5S,6R,14R,16R)-N,6-dimethyl-5-naphthalen-2-yl-N-(trideuteriomethyl)-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,14R,16R)-N,6-dimethyl-5-naphthalen-2-yl-N-(trideuteriomethyl)-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,14R,16R)-N,6-dimethyl-5-naphthalen-2-yl-N-(trideuteriomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide is [2H]C([2H])([2H])[N+](C)([O-])[C@@H]1CCC2=CC3=CC[C@]4(C)[C@@H](c5ccc6ccccc6c5)CC[C@H]4C34CC[C@]2(C1)O4.
What is the InChIKey of (2R,5S,6R,14R,16R)-N,6-dimethyl-5-naphthalen-2-yl-N-(trideuteriomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide?
The InChIKey is XMTYNZWSIOTIDM-KSBCNNNESA-N. The full InChI is InChI=1S/C31H37NO2/c1-29-15-14-25-19-24-10-11-26(32(2,3)33)20-30(24)16-17-31(25,34-30)28(29)13-12-27(29)23-9-8-21-6-4-5-7-22(21)18-23/h4-9,14,18-19,26-28H,10-13,15-17,20H2,1-3H3/t26-,27-,28-,29-,30-,31?/m1/s1/i2D3/t26-,27-,28-,29-,30-,31?,32?.
What are the key properties of (2R,5S,6R,14R,16R)-N,6-dimethyl-5-naphthalen-2-yl-N-(trideuteriomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide?
(2R,5S,6R,14R,16R)-N,6-dimethyl-5-naphthalen-2-yl-N-(trideuteriomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide has a molecular weight of 458.66 g/mol, XLogP of 7.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6R,14R,16R)-N,6-dimethyl-5-naphthalen-2-yl-N-(trideuteriomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide is sourced from PubChem (CID 157201699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).