9-chloro-5-cinnolin-7-yl-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol

C29H34ClN3O3 — CID 123943848

IUPAC9-chloro-5-cinnolin-7-yl-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol
SMILESCN(C)C1CC23CCC4(O2)C2CC=C(c5ccc6ccnnc6c5)C2(C)CCC4(Cl)C=C3C(O)C1O
InChIInChI=1S/C29H34ClN3O3/c1-26-9-11-28(30)15-20-24(34)25(35)22(33(2)3)16-27(20)10-12-29(28,36-27)23(26)7-6-19(26)18-5-4-17-8-13-31-32-21(17)14-18/h4-6,8,13-15,22-25,34-35H,7,9-12,16H2,1-3H3
InChIKeyHXAJXQWBWIMDFV-UHFFFAOYSA-N
MW508.06 g/mol
LogP4.09
Rot. Bonds2

About 9-chloro-5-cinnolin-7-yl-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol

9-chloro-5-cinnolin-7-yl-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol (PubChem CID 123943848) has the molecular formula C29H34ClN3O3 and a molecular weight of 508.06 g/mol. Its IUPAC name is 9-chloro-5-cinnolin-7-yl-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol.

Molecular Properties

Compound Name9-chloro-5-cinnolin-7-yl-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol
PubChem CID123943848
Molecular FormulaC29H34ClN3O3
Molecular Weight508.06 g/mol
Exact Mass507.23
IUPAC Name9-chloro-5-cinnolin-7-yl-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol
SMILESCN(C)C1CC23CCC4(O2)C2CC=C(c5ccc6ccnnc6c5)C2(C)CCC4(Cl)C=C3C(O)C1O
InChIInChI=1S/C29H34ClN3O3/c1-26-9-11-28(30)15-20-24(34)25(35)22(33(2)3)16-27(20)10-12-29(28,36-27)23(26)7-6-19(26)18-5-4-17-8-13-31-32-21(17)14-18/h4-6,8,13-15,22-25,34-35H,7,9-12,16H2,1-3H3
InChIKeyHXAJXQWBWIMDFV-UHFFFAOYSA-N
XLogP4.09
TPSA78.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.06
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-5-cinnolin-7-yl-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol?
The IUPAC name of 9-chloro-5-cinnolin-7-yl-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol (CID 123943848) is 9-chloro-5-cinnolin-7-yl-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol.
What is the SMILES notation for 9-chloro-5-cinnolin-7-yl-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol?
The canonical SMILES for 9-chloro-5-cinnolin-7-yl-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol is CN(C)C1CC23CCC4(O2)C2CC=C(c5ccc6ccnnc6c5)C2(C)CCC4(Cl)C=C3C(O)C1O.
What is the InChIKey of 9-chloro-5-cinnolin-7-yl-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol?
The InChIKey is HXAJXQWBWIMDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O3/c1-26-9-11-28(30)15-20-24(34)25(35)22(33(2)3)16-27(20)10-12-29(28,36-27)23(26)7-6-19(26)18-5-4-17-8-13-31-32-21(17)14-18/h4-6,8,13-15,22-25,34-35H,7,9-12,16H2,1-3H3.
What are the key properties of 9-chloro-5-cinnolin-7-yl-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol?
9-chloro-5-cinnolin-7-yl-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol has a molecular weight of 508.06 g/mol, XLogP of 4.09, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-5-cinnolin-7-yl-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol is sourced from PubChem (CID 123943848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).