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

C28H30N2O2 — CID 122696441

IUPAC(NZ)-N-[(1S,2R,5S,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ylidene]hydroxylamine
SMILESC[C@]12CC=C3C=C4CC/C(=N/O)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1
InChIInChI=1S/C28H30N2O2/c1-26-10-8-22-15-21-4-5-23(30-31)16-27(21)11-12-28(22,32-27)25(26)7-6-24(26)19-3-2-18-9-13-29-17-20(18)14-19/h2-3,8-9,13-15,17,24-25,31H,4-7,10-12,16H2,1H3/b30-23-/t24-,25-,26-,27-,28-/m1/s1
InChIKeyWAROQGNDSLFYQB-LATKKZGDSA-N
MW426.56 g/mol
LogP6.31
Rot. Bonds1

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

(NZ)-N-[(1S,2R,5S,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ylidene]hydroxylamine (PubChem CID 122696441) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is (NZ)-N-[(1S,2R,5S,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[(1S,2R,5S,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ylidene]hydroxylamine
PubChem CID122696441
Molecular FormulaC28H30N2O2
Molecular Weight426.56 g/mol
Exact Mass426.23
IUPAC Name(NZ)-N-[(1S,2R,5S,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ylidene]hydroxylamine
SMILESC[C@]12CC=C3C=C4CC/C(=N/O)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1
InChIInChI=1S/C28H30N2O2/c1-26-10-8-22-15-21-4-5-23(30-31)16-27(21)11-12-28(22,32-27)25(26)7-6-24(26)19-3-2-18-9-13-29-17-20(18)14-19/h2-3,8-9,13-15,17,24-25,31H,4-7,10-12,16H2,1H3/b30-23-/t24-,25-,26-,27-,28-/m1/s1
InChIKeyWAROQGNDSLFYQB-LATKKZGDSA-N
XLogP6.31
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[(1S,2R,5S,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[(1S,2R,5S,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ylidene]hydroxylamine (CID 122696441) is (NZ)-N-[(1S,2R,5S,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[(1S,2R,5S,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[(1S,2R,5S,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ylidene]hydroxylamine is C[C@]12CC=C3C=C4CC/C(=N/O)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccncc2c1.
What is the InChIKey of (NZ)-N-[(1S,2R,5S,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ylidene]hydroxylamine?
The InChIKey is WAROQGNDSLFYQB-LATKKZGDSA-N. The full InChI is InChI=1S/C28H30N2O2/c1-26-10-8-22-15-21-4-5-23(30-31)16-27(21)11-12-28(22,32-27)25(26)7-6-24(26)19-3-2-18-9-13-29-17-20(18)14-19/h2-3,8-9,13-15,17,24-25,31H,4-7,10-12,16H2,1H3/b30-23-/t24-,25-,26-,27-,28-/m1/s1.
What are the key properties of (NZ)-N-[(1S,2R,5S,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ylidene]hydroxylamine?
(NZ)-N-[(1S,2R,5S,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ylidene]hydroxylamine has a molecular weight of 426.56 g/mol, XLogP of 6.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[(1S,2R,5S,6R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ylidene]hydroxylamine is sourced from PubChem (CID 122696441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).