(1S,6S,13R,14R,15S,17R)-15-(dimethylamino)-5-isoquinolin-5-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-diene-13,14-diol

C31H36N2O3 — CID 90340422

IUPAC(1S,6S,13R,14R,15S,17R)-15-(dimethylamino)-5-isoquinolin-5-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-diene-13,14-diol
SMILESCN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)C(c5cccc6cnccc56)=CCC24)C2CC23[C@@H](O)[C@@H]1O
InChIInChI=1S/C31H36N2O3/c1-28-11-9-22-23-15-30(23)27(35)26(34)24(33(2)3)16-29(30)12-13-31(22,36-29)25(28)8-7-21(28)20-6-4-5-18-17-32-14-10-19(18)20/h4-7,9-10,14,17,23-27,34-35H,8,11-13,15-16H2,1-3H3/t23?,24-,25?,26+,27-,28+,29+,30?,31+/m0/s1
InChIKeyQLHKBJQHKGBRCX-MRXOSULRSA-N
MW484.64 g/mol
LogP4.34
Rot. Bonds2

About (1S,6S,13R,14R,15S,17R)-15-(dimethylamino)-5-isoquinolin-5-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-diene-13,14-diol

(1S,6S,13R,14R,15S,17R)-15-(dimethylamino)-5-isoquinolin-5-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-diene-13,14-diol (PubChem CID 90340422) has the molecular formula C31H36N2O3 and a molecular weight of 484.64 g/mol. Its IUPAC name is (1S,6S,13R,14R,15S,17R)-15-(dimethylamino)-5-isoquinolin-5-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-diene-13,14-diol.

Molecular Properties

Compound Name(1S,6S,13R,14R,15S,17R)-15-(dimethylamino)-5-isoquinolin-5-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-diene-13,14-diol
PubChem CID90340422
Molecular FormulaC31H36N2O3
Molecular Weight484.64 g/mol
Exact Mass484.27
IUPAC Name(1S,6S,13R,14R,15S,17R)-15-(dimethylamino)-5-isoquinolin-5-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-diene-13,14-diol
SMILESCN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)C(c5cccc6cnccc56)=CCC24)C2CC23[C@@H](O)[C@@H]1O
InChIInChI=1S/C31H36N2O3/c1-28-11-9-22-23-15-30(23)27(35)26(34)24(33(2)3)16-29(30)12-13-31(22,36-29)25(28)8-7-21(28)20-6-4-5-18-17-32-14-10-19(18)20/h4-7,9-10,14,17,23-27,34-35H,8,11-13,15-16H2,1-3H3/t23?,24-,25?,26+,27-,28+,29+,30?,31+/m0/s1
InChIKeyQLHKBJQHKGBRCX-MRXOSULRSA-N
XLogP4.34
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,6S,13R,14R,15S,17R)-15-(dimethylamino)-5-isoquinolin-5-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-diene-13,14-diol with MolForge

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Related Compounds

14-(dimethylamino)-11-fluoro-5-isoquinolin-5-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol
CID 123635725
15-(dimethylamino)-6-methyl-5-pyridin-4-yl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-diene-13,14-diol
CID 123774107
(1S,6S,13R,14R,15S,17R)-15-(dimethylamino)-6-methyl-5-quinolin-6-yl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-diene-13,14-diol
CID 90340767
14-(dimethylamino)-11-fluoro-5-isoquinolin-8-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol
CID 123505580
(1S,6S,12S,13R,14S,16R)-14-(dimethylamino)-9,11-difluoro-5-isoquinolin-5-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol
CID 90340399
6-[15-(dimethylamino)-13,14-dihydroxy-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-dien-5-yl]-2H-isoquinolin-1-one
CID 123368580
7-[15-(dimethylamino)-13,14-dihydroxy-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-dien-5-yl]-2H-isoquinolin-3-one
CID 123947097
(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
(1S,6S,12S,13R,16R)-14-(dimethylamino)-11-fluoro-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol
CID 163628384
14-(dimethylamino)-11-fluoro-6-methyl-5-quinolin-6-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol
CID 123284378
14-(dimethylamino)-5-isoquinolin-8-yl-6,7,7-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
CID 123926196
5-(1-aminoisoquinolin-7-yl)-14-(dimethylamino)-11-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-10,12,13-triol
CID 123401791

Frequently Asked Questions

What is the IUPAC name of (1S,6S,13R,14R,15S,17R)-15-(dimethylamino)-5-isoquinolin-5-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-diene-13,14-diol?
The IUPAC name of (1S,6S,13R,14R,15S,17R)-15-(dimethylamino)-5-isoquinolin-5-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-diene-13,14-diol (CID 90340422) is (1S,6S,13R,14R,15S,17R)-15-(dimethylamino)-5-isoquinolin-5-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-diene-13,14-diol.
What is the SMILES notation for (1S,6S,13R,14R,15S,17R)-15-(dimethylamino)-5-isoquinolin-5-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-diene-13,14-diol?
The canonical SMILES for (1S,6S,13R,14R,15S,17R)-15-(dimethylamino)-5-isoquinolin-5-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-diene-13,14-diol is CN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)C(c5cccc6cnccc56)=CCC24)C2CC23[C@@H](O)[C@@H]1O.
What is the InChIKey of (1S,6S,13R,14R,15S,17R)-15-(dimethylamino)-5-isoquinolin-5-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-diene-13,14-diol?
The InChIKey is QLHKBJQHKGBRCX-MRXOSULRSA-N. The full InChI is InChI=1S/C31H36N2O3/c1-28-11-9-22-23-15-30(23)27(35)26(34)24(33(2)3)16-29(30)12-13-31(22,36-29)25(28)8-7-21(28)20-6-4-5-18-17-32-14-10-19(18)20/h4-7,9-10,14,17,23-27,34-35H,8,11-13,15-16H2,1-3H3/t23?,24-,25?,26+,27-,28+,29+,30?,31+/m0/s1.
What are the key properties of (1S,6S,13R,14R,15S,17R)-15-(dimethylamino)-5-isoquinolin-5-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-diene-13,14-diol?
(1S,6S,13R,14R,15S,17R)-15-(dimethylamino)-5-isoquinolin-5-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-diene-13,14-diol has a molecular weight of 484.64 g/mol, XLogP of 4.34, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,13R,14R,15S,17R)-15-(dimethylamino)-5-isoquinolin-5-yl-6-methyl-20-oxahexacyclo[15.2.1.01,9.02,6.010,12.012,17]icosa-4,8-diene-13,14-diol is sourced from PubChem (CID 90340422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).