(1S,14S,16R)-5-(1-aminoisoquinolin-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-dien-13-ol

C30H36ClN3O2 — CID 144682607

IUPAC(1S,14S,16R)-5-(1-aminoisoquinolin-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-dien-13-ol
SMILESCN(C)[C@H]1C[C@@]23CC[C@]4(O2)C2CC=C(c5ccc6c(N)nccc6c5)C2(C)CCC4(Cl)C=C3CC1O
InChIInChI=1S/C30H36ClN3O2/c1-27-9-11-29(31)16-20-15-24(35)23(34(2)3)17-28(20)10-12-30(29,36-28)25(27)7-6-22(27)19-4-5-21-18(14-19)8-13-33-26(21)32/h4-6,8,13-14,16,23-25,35H,7,9-12,15,17H2,1-3H3,(H2,32,33)/t23-,24?,25?,27?,28+,29?,30-/m0/s1
InChIKeyXYMOCHPZDDISJS-QNECLRJKSA-N
MW506.09 g/mol
LogP5.31
Rot. Bonds2

About (1S,14S,16R)-5-(1-aminoisoquinolin-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-dien-13-ol

(1S,14S,16R)-5-(1-aminoisoquinolin-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-dien-13-ol (PubChem CID 144682607) has the molecular formula C30H36ClN3O2 and a molecular weight of 506.09 g/mol. Its IUPAC name is (1S,14S,16R)-5-(1-aminoisoquinolin-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-dien-13-ol.

Molecular Properties

Compound Name(1S,14S,16R)-5-(1-aminoisoquinolin-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-dien-13-ol
PubChem CID144682607
Molecular FormulaC30H36ClN3O2
Molecular Weight506.09 g/mol
Exact Mass505.25
IUPAC Name(1S,14S,16R)-5-(1-aminoisoquinolin-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-dien-13-ol
SMILESCN(C)[C@H]1C[C@@]23CC[C@]4(O2)C2CC=C(c5ccc6c(N)nccc6c5)C2(C)CCC4(Cl)C=C3CC1O
InChIInChI=1S/C30H36ClN3O2/c1-27-9-11-29(31)16-20-15-24(35)23(34(2)3)17-28(20)10-12-30(29,36-28)25(27)7-6-22(27)19-4-5-21-18(14-19)8-13-33-26(21)32/h4-6,8,13-14,16,23-25,35H,7,9-12,15,17H2,1-3H3,(H2,32,33)/t23-,24?,25?,27?,28+,29?,30-/m0/s1
InChIKeyXYMOCHPZDDISJS-QNECLRJKSA-N
XLogP5.31
TPSA71.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.09
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,14S,16R)-5-(1-aminoisoquinolin-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-dien-13-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,14S,16R)-5-(1-aminoisoquinolin-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-dien-13-ol?
The IUPAC name of (1S,14S,16R)-5-(1-aminoisoquinolin-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-dien-13-ol (CID 144682607) is (1S,14S,16R)-5-(1-aminoisoquinolin-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-dien-13-ol.
What is the SMILES notation for (1S,14S,16R)-5-(1-aminoisoquinolin-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-dien-13-ol?
The canonical SMILES for (1S,14S,16R)-5-(1-aminoisoquinolin-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-dien-13-ol is CN(C)[C@H]1C[C@@]23CC[C@]4(O2)C2CC=C(c5ccc6c(N)nccc6c5)C2(C)CCC4(Cl)C=C3CC1O.
What is the InChIKey of (1S,14S,16R)-5-(1-aminoisoquinolin-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-dien-13-ol?
The InChIKey is XYMOCHPZDDISJS-QNECLRJKSA-N. The full InChI is InChI=1S/C30H36ClN3O2/c1-27-9-11-29(31)16-20-15-24(35)23(34(2)3)17-28(20)10-12-30(29,36-28)25(27)7-6-22(27)19-4-5-21-18(14-19)8-13-33-26(21)32/h4-6,8,13-14,16,23-25,35H,7,9-12,15,17H2,1-3H3,(H2,32,33)/t23-,24?,25?,27?,28+,29?,30-/m0/s1.
What are the key properties of (1S,14S,16R)-5-(1-aminoisoquinolin-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-dien-13-ol?
(1S,14S,16R)-5-(1-aminoisoquinolin-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-dien-13-ol has a molecular weight of 506.09 g/mol, XLogP of 5.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14S,16R)-5-(1-aminoisoquinolin-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-dien-13-ol is sourced from PubChem (CID 144682607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).