(1S,6S,12R,13R,14S,16R)-5-(1-aminoisoquinolin-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol

C30H38ClN3O3 — CID 90340716

IUPAC(1S,6S,12R,13R,14S,16R)-5-(1-aminoisoquinolin-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol
SMILESCN(C)[C@H]1C[C@@]23CC[C@]4(O2)C2CC=C(c5ccc6c(N)nccc6c5)[C@@]2(C)CCC4(Cl)CC3[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H38ClN3O3/c1-27-9-11-29(31)15-21-24(35)25(36)22(34(2)3)16-28(21)10-12-30(29,37-28)23(27)7-6-20(27)18-4-5-19-17(14-18)8-13-33-26(19)32/h4-6,8,13-14,21-25,35-36H,7,9-12,15-16H2,1-3H3,(H2,32,33)/t21?,22-,23?,24+,25+,27+,28+,29?,30-/m0/s1
InChIKeyHANJFYOIXUSNOT-PPCFQLHRSA-N
MW524.11 g/mol
LogP4.36
Rot. Bonds2

About (1S,6S,12R,13R,14S,16R)-5-(1-aminoisoquinolin-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol

(1S,6S,12R,13R,14S,16R)-5-(1-aminoisoquinolin-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol (PubChem CID 90340716) has the molecular formula C30H38ClN3O3 and a molecular weight of 524.11 g/mol. Its IUPAC name is (1S,6S,12R,13R,14S,16R)-5-(1-aminoisoquinolin-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol.

Molecular Properties

Compound Name(1S,6S,12R,13R,14S,16R)-5-(1-aminoisoquinolin-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol
PubChem CID90340716
Molecular FormulaC30H38ClN3O3
Molecular Weight524.11 g/mol
Exact Mass523.26
IUPAC Name(1S,6S,12R,13R,14S,16R)-5-(1-aminoisoquinolin-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol
SMILESCN(C)[C@H]1C[C@@]23CC[C@]4(O2)C2CC=C(c5ccc6c(N)nccc6c5)[C@@]2(C)CCC4(Cl)CC3[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H38ClN3O3/c1-27-9-11-29(31)15-21-24(35)25(36)22(34(2)3)16-28(21)10-12-30(29,37-28)23(27)7-6-20(27)18-4-5-19-17(14-18)8-13-33-26(19)32/h4-6,8,13-14,21-25,35-36H,7,9-12,15-16H2,1-3H3,(H2,32,33)/t21?,22-,23?,24+,25+,27+,28+,29?,30-/m0/s1
InChIKeyHANJFYOIXUSNOT-PPCFQLHRSA-N
XLogP4.36
TPSA91.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.11
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,6S,12R,13R,14S,16R)-5-(1-aminoisoquinolin-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,12R,13R,14S,16R)-5-(1-aminoisoquinolin-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol?
The IUPAC name of (1S,6S,12R,13R,14S,16R)-5-(1-aminoisoquinolin-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol (CID 90340716) is (1S,6S,12R,13R,14S,16R)-5-(1-aminoisoquinolin-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol.
What is the SMILES notation for (1S,6S,12R,13R,14S,16R)-5-(1-aminoisoquinolin-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol?
The canonical SMILES for (1S,6S,12R,13R,14S,16R)-5-(1-aminoisoquinolin-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol is CN(C)[C@H]1C[C@@]23CC[C@]4(O2)C2CC=C(c5ccc6c(N)nccc6c5)[C@@]2(C)CCC4(Cl)CC3[C@@H](O)[C@@H]1O.
What is the InChIKey of (1S,6S,12R,13R,14S,16R)-5-(1-aminoisoquinolin-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol?
The InChIKey is HANJFYOIXUSNOT-PPCFQLHRSA-N. The full InChI is InChI=1S/C30H38ClN3O3/c1-27-9-11-29(31)15-21-24(35)25(36)22(34(2)3)16-28(21)10-12-30(29,37-28)23(27)7-6-20(27)18-4-5-19-17(14-18)8-13-33-26(19)32/h4-6,8,13-14,21-25,35-36H,7,9-12,15-16H2,1-3H3,(H2,32,33)/t21?,22-,23?,24+,25+,27+,28+,29?,30-/m0/s1.
What are the key properties of (1S,6S,12R,13R,14S,16R)-5-(1-aminoisoquinolin-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol?
(1S,6S,12R,13R,14S,16R)-5-(1-aminoisoquinolin-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol has a molecular weight of 524.11 g/mol, XLogP of 4.36, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,12R,13R,14S,16R)-5-(1-aminoisoquinolin-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol is sourced from PubChem (CID 90340716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).