(1S,2R,5S,6R,14R,16R)-6-methyl-N-(3-methyloxetan-3-yl)-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine

C33H39NO2 — CID 126502020

IUPAC(1S,2R,5S,6R,14R,16R)-6-methyl-N-(3-methyloxetan-3-yl)-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
SMILESCC1(N[C@@H]2CCC3=CC4=CC[C@]5(C)[C@@H](c6ccc7ccccc7c6)CC[C@H]5[C@@]45CC[C@]3(C2)O5)COC1
InChIInChI=1S/C33H39NO2/c1-30(20-35-21-30)34-27-10-9-25-18-26-13-14-31(2)28(24-8-7-22-5-3-4-6-23(22)17-24)11-12-29(31)33(26)16-15-32(25,19-27)36-33/h3-8,13,17-18,27-29,34H,9-12,14-16,19-21H2,1-2H3/t27-,28-,29-,31-,32-,33-/m1/s1
InChIKeyKFVVZTWGLGNMLH-VJDREBLBSA-N
MW481.68 g/mol
LogP6.83
Rot. Bonds3

About (1S,2R,5S,6R,14R,16R)-6-methyl-N-(3-methyloxetan-3-yl)-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine

(1S,2R,5S,6R,14R,16R)-6-methyl-N-(3-methyloxetan-3-yl)-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine (PubChem CID 126502020) has the molecular formula C33H39NO2 and a molecular weight of 481.68 g/mol. Its IUPAC name is (1S,2R,5S,6R,14R,16R)-6-methyl-N-(3-methyloxetan-3-yl)-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine.

Molecular Properties

Compound Name(1S,2R,5S,6R,14R,16R)-6-methyl-N-(3-methyloxetan-3-yl)-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
PubChem CID126502020
Molecular FormulaC33H39NO2
Molecular Weight481.68 g/mol
Exact Mass481.30
IUPAC Name(1S,2R,5S,6R,14R,16R)-6-methyl-N-(3-methyloxetan-3-yl)-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
SMILESCC1(N[C@@H]2CCC3=CC4=CC[C@]5(C)[C@@H](c6ccc7ccccc7c6)CC[C@H]5[C@@]45CC[C@]3(C2)O5)COC1
InChIInChI=1S/C33H39NO2/c1-30(20-35-21-30)34-27-10-9-25-18-26-13-14-31(2)28(24-8-7-22-5-3-4-6-23(22)17-24)11-12-29(31)33(26)16-15-32(25,19-27)36-33/h3-8,13,17-18,27-29,34H,9-12,14-16,19-21H2,1-2H3/t27-,28-,29-,31-,32-,33-/m1/s1
InChIKeyKFVVZTWGLGNMLH-VJDREBLBSA-N
XLogP6.83
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.68
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2R,5S,6R,14R,16R)-6-methyl-N-(3-methyloxetan-3-yl)-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6R,14R,16R)-6-methyl-N-(3-methyloxetan-3-yl)-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?
The IUPAC name of (1S,2R,5S,6R,14R,16R)-6-methyl-N-(3-methyloxetan-3-yl)-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine (CID 126502020) is (1S,2R,5S,6R,14R,16R)-6-methyl-N-(3-methyloxetan-3-yl)-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine.
What is the SMILES notation for (1S,2R,5S,6R,14R,16R)-6-methyl-N-(3-methyloxetan-3-yl)-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?
The canonical SMILES for (1S,2R,5S,6R,14R,16R)-6-methyl-N-(3-methyloxetan-3-yl)-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine is CC1(N[C@@H]2CCC3=CC4=CC[C@]5(C)[C@@H](c6ccc7ccccc7c6)CC[C@H]5[C@@]45CC[C@]3(C2)O5)COC1.
What is the InChIKey of (1S,2R,5S,6R,14R,16R)-6-methyl-N-(3-methyloxetan-3-yl)-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?
The InChIKey is KFVVZTWGLGNMLH-VJDREBLBSA-N. The full InChI is InChI=1S/C33H39NO2/c1-30(20-35-21-30)34-27-10-9-25-18-26-13-14-31(2)28(24-8-7-22-5-3-4-6-23(22)17-24)11-12-29(31)33(26)16-15-32(25,19-27)36-33/h3-8,13,17-18,27-29,34H,9-12,14-16,19-21H2,1-2H3/t27-,28-,29-,31-,32-,33-/m1/s1.
What are the key properties of (1S,2R,5S,6R,14R,16R)-6-methyl-N-(3-methyloxetan-3-yl)-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?
(1S,2R,5S,6R,14R,16R)-6-methyl-N-(3-methyloxetan-3-yl)-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine has a molecular weight of 481.68 g/mol, XLogP of 6.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6R,14R,16R)-6-methyl-N-(3-methyloxetan-3-yl)-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine is sourced from PubChem (CID 126502020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).