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

C30H37ClN2O3 — CID 90340697

IUPAC(1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-5-isoquinolin-5-yl-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(c5cccc6cnccc56)[C@@]2(C)CCC4(Cl)CC3[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H37ClN2O3/c1-27-10-12-29(31)15-22-25(34)26(35)23(33(2)3)16-28(22)11-13-30(29,36-28)24(27)8-7-21(27)20-6-4-5-18-17-32-14-9-19(18)20/h4-7,9,14,17,22-26,34-35H,8,10-13,15-16H2,1-3H3/t22?,23-,24?,25+,26+,27+,28+,29?,30-/m0/s1
InChIKeySDMIOUJZARMZQG-RJOYRUOZSA-N
MW509.09 g/mol
LogP4.78
Rot. Bonds2

About (1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-5-isoquinolin-5-yl-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)-9-chloro-14-(dimethylamino)-5-isoquinolin-5-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol (PubChem CID 90340697) has the molecular formula C30H37ClN2O3 and a molecular weight of 509.09 g/mol. Its IUPAC name is (1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-5-isoquinolin-5-yl-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)-9-chloro-14-(dimethylamino)-5-isoquinolin-5-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol
PubChem CID90340697
Molecular FormulaC30H37ClN2O3
Molecular Weight509.09 g/mol
Exact Mass508.25
IUPAC Name(1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-5-isoquinolin-5-yl-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(c5cccc6cnccc56)[C@@]2(C)CCC4(Cl)CC3[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H37ClN2O3/c1-27-10-12-29(31)15-22-25(34)26(35)23(33(2)3)16-28(22)11-13-30(29,36-28)24(27)8-7-21(27)20-6-4-5-18-17-32-14-9-19(18)20/h4-7,9,14,17,22-26,34-35H,8,10-13,15-16H2,1-3H3/t22?,23-,24?,25+,26+,27+,28+,29?,30-/m0/s1
InChIKeySDMIOUJZARMZQG-RJOYRUOZSA-N
XLogP4.78
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.09
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-5-isoquinolin-5-yl-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)-9-chloro-14-(dimethylamino)-5-isoquinolin-5-yl-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)-9-chloro-14-(dimethylamino)-5-isoquinolin-5-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol (CID 90340697) is (1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-5-isoquinolin-5-yl-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)-9-chloro-14-(dimethylamino)-5-isoquinolin-5-yl-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)-9-chloro-14-(dimethylamino)-5-isoquinolin-5-yl-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(c5cccc6cnccc56)[C@@]2(C)CCC4(Cl)CC3[C@@H](O)[C@@H]1O.
What is the InChIKey of (1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-5-isoquinolin-5-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol?
The InChIKey is SDMIOUJZARMZQG-RJOYRUOZSA-N. The full InChI is InChI=1S/C30H37ClN2O3/c1-27-10-12-29(31)15-22-25(34)26(35)23(33(2)3)16-28(22)11-13-30(29,36-28)24(27)8-7-21(27)20-6-4-5-18-17-32-14-9-19(18)20/h4-7,9,14,17,22-26,34-35H,8,10-13,15-16H2,1-3H3/t22?,23-,24?,25+,26+,27+,28+,29?,30-/m0/s1.
What are the key properties of (1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-5-isoquinolin-5-yl-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)-9-chloro-14-(dimethylamino)-5-isoquinolin-5-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol has a molecular weight of 509.09 g/mol, XLogP of 4.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-5-isoquinolin-5-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol is sourced from PubChem (CID 90340697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).