(1S,2R,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine

C30H34N2O — CID 118202383

About (1S,2R,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine

(1S,2R,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine (PubChem CID 118202383) has the molecular formula C30H34N2O and a molecular weight of 438.62 g/mol. Its IUPAC name is (1S,2R,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine.

Molecular Properties

• Compound Name: (1S,2R,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine
• PubChem CID: 118202383
• Molecular Formula: C30H34N2O
• Molecular Weight: 438.62 g/mol
• Exact Mass: 438.27
• IUPAC Name: (1S,2R,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine
• SMILES: CN(C)C1CCC2=CC3=CCC4(C)C(c5ccc6ccncc6c5)=CC[C@H]4[C@@]34CC[C@]2(C1)O4
• InChI: 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/h4-5,8,10-11,15-17,19,25,27H,6-7,9,12-14,18H2,1-3H3/t25?,27-,28?,29-,30-/m1/s1
• InChIKey: NZWOVRBMFQCVPJ-RJYWLNKKSA-N
• XLogP: 6.32
• TPSA: 25.36 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.62
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1S,2R,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine?

The IUPAC name of (1S,2R,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine (CID 118202383) is (1S,2R,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine.

What is the SMILES notation for (1S,2R,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine?

The canonical SMILES for (1S,2R,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine is CN(C)C1CCC2=CC3=CCC4(C)C(c5ccc6ccncc6c5)=CC[C@H]4[C@@]34CC[C@]2(C1)O4.

What is the InChIKey of (1S,2R,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine?

The InChIKey is NZWOVRBMFQCVPJ-RJYWLNKKSA-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/h4-5,8,10-11,15-17,19,25,27H,6-7,9,12-14,18H2,1-3H3/t25?,27-,28?,29-,30-/m1/s1.

What are the key properties of (1S,2R,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine?

(1S,2R,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine has a molecular weight of 438.62 g/mol, XLogP of 6.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,16R)-5-isoquinolin-7-yl-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine is sourced from PubChem (CID 118202383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).