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

C32H38N2O — CID 118202725

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

(1S,2R,14R,16R)-N-cyclopropyl-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine (PubChem CID 118202725) has the molecular formula C32H38N2O and a molecular weight of 466.67 g/mol. Its IUPAC name is (1S,2R,14R,16R)-N-cyclopropyl-5-isoquinolin-7-yl-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,14R,16R)-N-cyclopropyl-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
• PubChem CID: 118202725
• Molecular Formula: C32H38N2O
• Molecular Weight: 466.67 g/mol
• Exact Mass: 466.30
• IUPAC Name: (1S,2R,14R,16R)-N-cyclopropyl-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
• SMILES: CN(C1CC1)[C@@H]1CCC2=CC3=CCC4(C)C(c5ccc6ccncc6c5)CC[C@H]4[C@@]34CC[C@]2(C1)O4
• InChI: InChI=1S/C32H38N2O/c1-30-13-11-25-18-24-5-6-27(34(2)26-7-8-26)19-31(24)14-15-32(25,35-31)29(30)10-9-28(30)22-4-3-21-12-16-33-20-23(21)17-22/h3-4,11-12,16-18,20,26-29H,5-10,13-15,19H2,1-2H3/t27-,28?,29-,30?,31-,32-/m1/s1
• InChIKey: OWXXHZRTPXIBEM-MWKRFMIRSA-N
• XLogP: 6.94
• TPSA: 25.36 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.67
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1S,2R,14R,16R)-N-cyclopropyl-5-isoquinolin-7-yl-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,14R,16R)-N-cyclopropyl-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine (CID 118202725) is (1S,2R,14R,16R)-N-cyclopropyl-5-isoquinolin-7-yl-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,14R,16R)-N-cyclopropyl-5-isoquinolin-7-yl-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,14R,16R)-N-cyclopropyl-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine is CN(C1CC1)[C@@H]1CCC2=CC3=CCC4(C)C(c5ccc6ccncc6c5)CC[C@H]4[C@@]34CC[C@]2(C1)O4.

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

The InChIKey is OWXXHZRTPXIBEM-MWKRFMIRSA-N. The full InChI is InChI=1S/C32H38N2O/c1-30-13-11-25-18-24-5-6-27(34(2)26-7-8-26)19-31(24)14-15-32(25,35-31)29(30)10-9-28(30)22-4-3-21-12-16-33-20-23(21)17-22/h3-4,11-12,16-18,20,26-29H,5-10,13-15,19H2,1-2H3/t27-,28?,29-,30?,31-,32-/m1/s1.

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

(1S,2R,14R,16R)-N-cyclopropyl-5-isoquinolin-7-yl-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 466.67 g/mol, XLogP of 6.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,14R,16R)-N-cyclopropyl-5-isoquinolin-7-yl-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 118202725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).