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

C28H30N2O — CID 134508299

IUPAC(1S,2R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-imine
SMILES[H]/N=C1\CCC2=CC3=CCC4(C)C(c5ccc6ccncc6c5)CC[C@H]4[C@@]34CC[C@]2(C1)O4
InChIInChI=1S/C28H30N2O/c1-26-10-8-22-15-21-4-5-23(29)16-27(21)11-12-28(22,31-27)25(26)7-6-24(26)19-3-2-18-9-13-30-17-20(18)14-19/h2-3,8-9,13-15,17,24-25,29H,4-7,10-12,16H2,1H3/b29-23+/t24?,25-,26?,27-,28-/m1/s1
InChIKeyDAXGJNKKOYIAMZ-YOQFVPGQSA-N
MW410.56 g/mol
LogP6.50
Rot. Bonds1

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

(1S,2R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-imine (PubChem CID 134508299) has the molecular formula C28H30N2O and a molecular weight of 410.56 g/mol. Its IUPAC name is (1S,2R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-imine.

Molecular Properties

Compound Name(1S,2R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-imine
PubChem CID134508299
Molecular FormulaC28H30N2O
Molecular Weight410.56 g/mol
Exact Mass410.24
IUPAC Name(1S,2R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-imine
SMILES[H]/N=C1\CCC2=CC3=CCC4(C)C(c5ccc6ccncc6c5)CC[C@H]4[C@@]34CC[C@]2(C1)O4
InChIInChI=1S/C28H30N2O/c1-26-10-8-22-15-21-4-5-23(29)16-27(21)11-12-28(22,31-27)25(26)7-6-24(26)19-3-2-18-9-13-30-17-20(18)14-19/h2-3,8-9,13-15,17,24-25,29H,4-7,10-12,16H2,1H3/b29-23+/t24?,25-,26?,27-,28-/m1/s1
InChIKeyDAXGJNKKOYIAMZ-YOQFVPGQSA-N
XLogP6.50
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-imine?
The IUPAC name of (1S,2R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-imine (CID 134508299) is (1S,2R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-imine.
What is the SMILES notation for (1S,2R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-imine?
The canonical SMILES for (1S,2R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-imine is [H]/N=C1\CCC2=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-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-imine?
The InChIKey is DAXGJNKKOYIAMZ-YOQFVPGQSA-N. The full InChI is InChI=1S/C28H30N2O/c1-26-10-8-22-15-21-4-5-23(29)16-27(21)11-12-28(22,31-27)25(26)7-6-24(26)19-3-2-18-9-13-30-17-20(18)14-19/h2-3,8-9,13-15,17,24-25,29H,4-7,10-12,16H2,1H3/b29-23+/t24?,25-,26?,27-,28-/m1/s1.
What are the key properties of (1S,2R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-imine?
(1S,2R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-imine has a molecular weight of 410.56 g/mol, XLogP of 6.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-imine is sourced from PubChem (CID 134508299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).