(2R,5S,6R,14S)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-14-amine

C30H34N2O — CID 46184205

IUPAC(2R,5S,6R,14S)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-14-amine
SMILESCN(C)[C@@H]1C=CC2=CC3=CC[C@]4(C)[C@@H](c5ccc6ccncc6c5)CC[C@H]4C34CCC2(C1)O4
InChIInChI=1S/C30H34N2O/c1-28-12-10-24-17-23-6-7-25(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/h4-7,10-11,15-17,19,25-27H,8-9,12-14,18H2,1-3H3/t25-,26-,27-,28-,29?,30?/m1/s1
InChIKeyFJXAOLJCOASQTL-DQJIRSPQSA-N
MW438.62 g/mol
LogP6.18
Rot. Bonds2

About (2R,5S,6R,14S)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-14-amine

(2R,5S,6R,14S)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-14-amine (PubChem CID 46184205) has the molecular formula C30H34N2O and a molecular weight of 438.62 g/mol. Its IUPAC name is (2R,5S,6R,14S)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-14-amine.

Molecular Properties

Compound Name(2R,5S,6R,14S)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-14-amine
PubChem CID46184205
Molecular FormulaC30H34N2O
Molecular Weight438.62 g/mol
Exact Mass438.27
IUPAC Name(2R,5S,6R,14S)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-14-amine
SMILESCN(C)[C@@H]1C=CC2=CC3=CC[C@]4(C)[C@@H](c5ccc6ccncc6c5)CC[C@H]4C34CCC2(C1)O4
InChIInChI=1S/C30H34N2O/c1-28-12-10-24-17-23-6-7-25(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/h4-7,10-11,15-17,19,25-27H,8-9,12-14,18H2,1-3H3/t25-,26-,27-,28-,29?,30?/m1/s1
InChIKeyFJXAOLJCOASQTL-DQJIRSPQSA-N
XLogP6.18
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.62
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R,5S,6R,14S)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-14-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R,14S)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-14-amine?
The IUPAC name of (2R,5S,6R,14S)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-14-amine (CID 46184205) is (2R,5S,6R,14S)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-14-amine.
What is the SMILES notation for (2R,5S,6R,14S)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-14-amine?
The canonical SMILES for (2R,5S,6R,14S)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-14-amine is CN(C)[C@@H]1C=CC2=CC3=CC[C@]4(C)[C@@H](c5ccc6ccncc6c5)CC[C@H]4C34CCC2(C1)O4.
What is the InChIKey of (2R,5S,6R,14S)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-14-amine?
The InChIKey is FJXAOLJCOASQTL-DQJIRSPQSA-N. The full InChI is InChI=1S/C30H34N2O/c1-28-12-10-24-17-23-6-7-25(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/h4-7,10-11,15-17,19,25-27H,8-9,12-14,18H2,1-3H3/t25-,26-,27-,28-,29?,30?/m1/s1.
What are the key properties of (2R,5S,6R,14S)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-14-amine?
(2R,5S,6R,14S)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-14-amine has a molecular weight of 438.62 g/mol, XLogP of 6.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6R,14S)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,12-trien-14-amine is sourced from PubChem (CID 46184205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).