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

C29H34N2O2 — CID 118202882

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

N-[(1S,2R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-N-methylhydroxylamine (PubChem CID 118202882) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is N-[(1S,2R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-N-methylhydroxylamine.

Molecular Properties

• Compound Name: N-[(1S,2R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-N-methylhydroxylamine
• PubChem CID: 118202882
• Molecular Formula: C29H34N2O2
• Molecular Weight: 442.60 g/mol
• Exact Mass: 442.26
• IUPAC Name: N-[(1S,2R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-N-methylhydroxylamine
• SMILES: CN(O)[C@@H]1CCC2=CC3=CCC4(C)C(c5ccc6ccncc6c5)CC[C@H]4[C@@]34CC[C@]2(C1)O4
• InChI: InChI=1S/C29H34N2O2/c1-27-11-9-23-16-22-5-6-24(31(2)32)17-28(22)12-13-29(23,33-28)26(27)8-7-25(27)20-4-3-19-10-14-30-18-21(19)15-20/h3-4,9-10,14-16,18,24-26,32H,5-8,11-13,17H2,1-2H3/t24-,25?,26-,27?,28-,29-/m1/s1
• InChIKey: SKTDLRUAYHLGQF-GNIZAHDBSA-N
• XLogP: 6.17
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.60
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(1S,2R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-N-methylhydroxylamine (CID 118202882) is N-[(1S,2R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-N-methylhydroxylamine.

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

The canonical SMILES for N-[(1S,2R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-N-methylhydroxylamine is CN(O)[C@@H]1CCC2=CC3=CCC4(C)C(c5ccc6ccncc6c5)CC[C@H]4[C@@]34CC[C@]2(C1)O4.

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

The InChIKey is SKTDLRUAYHLGQF-GNIZAHDBSA-N. The full InChI is InChI=1S/C29H34N2O2/c1-27-11-9-23-16-22-5-6-24(31(2)32)17-28(22)12-13-29(23,33-28)26(27)8-7-25(27)20-4-3-19-10-14-30-18-21(19)15-20/h3-4,9-10,14-16,18,24-26,32H,5-8,11-13,17H2,1-2H3/t24-,25?,26-,27?,28-,29-/m1/s1.

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

N-[(1S,2R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-N-methylhydroxylamine has a molecular weight of 442.60 g/mol, XLogP of 6.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-N-methylhydroxylamine is sourced from PubChem (CID 118202882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).