(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

C32H40N2O2 — CID 118202828

About (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

(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 (PubChem CID 118202828) has the molecular formula C32H40N2O2 and a molecular weight of 484.68 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 118202828
• Molecular Formula: C32H40N2O2
• Molecular Weight: 484.68 g/mol
• Exact Mass: 484.31
• IUPAC Name: (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
• SMILES: COCCN(C)C1CCC2=CC3=CCC4(C)C(c5ccc6ccncc6c5)CC[C@H]4[C@@]34CC[C@]2(C1)O4
• InChI: InChI=1S/C32H40N2O2/c1-30-12-10-26-19-25-6-7-27(34(2)16-17-35-3)20-31(25)13-14-32(26,36-31)29(30)9-8-28(30)23-5-4-22-11-15-33-21-24(22)18-23/h4-5,10-11,15,18-19,21,27-29H,6-9,12-14,16-17,20H2,1-3H3/t27?,28?,29-,30?,31-,32-/m1/s1
• InChIKey: WFCDPPJZHTXBSA-XONSQYEMSA-N
• XLogP: 6.42
• TPSA: 34.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.68
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COCCN(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-(2-methoxyethyl)-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?

The InChIKey is WFCDPPJZHTXBSA-XONSQYEMSA-N. The full InChI is InChI=1S/C32H40N2O2/c1-30-12-10-26-19-25-6-7-27(34(2)16-17-35-3)20-31(25)13-14-32(26,36-31)29(30)9-8-28(30)23-5-4-22-11-15-33-21-24(22)18-23/h4-5,10-11,15,18-19,21,27-29H,6-9,12-14,16-17,20H2,1-3H3/t27?,28?,29-,30?,31-,32-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 484.68 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 118202828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).