6-[14-(dimethylamino)-9,12,13-trihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-en-5-yl]-2H-isoquinolin-3-one

C30H38N2O5 — CID 123198293

IUPAC6-[14-(dimethylamino)-9,12,13-trihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-en-5-yl]-2H-isoquinolin-3-one
SMILESCN(C)C1CC23CCC4(O2)C2CC=C(c5ccc6c[nH]c(=O)cc6c5)C2(C)CCC4(O)CC3C(O)C1O
InChIInChI=1S/C30H38N2O5/c1-27-8-10-29(36)14-21-25(34)26(35)22(32(2)3)15-28(21)9-11-30(29,37-28)23(27)7-6-20(27)17-4-5-18-16-31-24(33)13-19(18)12-17/h4-6,12-13,16,21-23,25-26,34-36H,7-11,14-15H2,1-3H3,(H,31,33)
InChIKeyIGOHAUJHVYHWHP-UHFFFAOYSA-N
MW506.64 g/mol
LogP2.83
Rot. Bonds2

About 6-[14-(dimethylamino)-9,12,13-trihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-en-5-yl]-2H-isoquinolin-3-one

6-[14-(dimethylamino)-9,12,13-trihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-en-5-yl]-2H-isoquinolin-3-one (PubChem CID 123198293) has the molecular formula C30H38N2O5 and a molecular weight of 506.64 g/mol. Its IUPAC name is 6-[14-(dimethylamino)-9,12,13-trihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-en-5-yl]-2H-isoquinolin-3-one.

Molecular Properties

Compound Name6-[14-(dimethylamino)-9,12,13-trihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-en-5-yl]-2H-isoquinolin-3-one
PubChem CID123198293
Molecular FormulaC30H38N2O5
Molecular Weight506.64 g/mol
Exact Mass506.28
IUPAC Name6-[14-(dimethylamino)-9,12,13-trihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-en-5-yl]-2H-isoquinolin-3-one
SMILESCN(C)C1CC23CCC4(O2)C2CC=C(c5ccc6c[nH]c(=O)cc6c5)C2(C)CCC4(O)CC3C(O)C1O
InChIInChI=1S/C30H38N2O5/c1-27-8-10-29(36)14-21-25(34)26(35)22(32(2)3)15-28(21)9-11-30(29,37-28)23(27)7-6-20(27)17-4-5-18-16-31-24(33)13-19(18)12-17/h4-6,12-13,16,21-23,25-26,34-36H,7-11,14-15H2,1-3H3,(H,31,33)
InChIKeyIGOHAUJHVYHWHP-UHFFFAOYSA-N
XLogP2.83
TPSA106.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 6-[14-(dimethylamino)-9,12,13-trihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-en-5-yl]-2H-isoquinolin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[14-(dimethylamino)-9,12,13-trihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-en-5-yl]-2H-isoquinolin-3-one?
The IUPAC name of 6-[14-(dimethylamino)-9,12,13-trihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-en-5-yl]-2H-isoquinolin-3-one (CID 123198293) is 6-[14-(dimethylamino)-9,12,13-trihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-en-5-yl]-2H-isoquinolin-3-one.
What is the SMILES notation for 6-[14-(dimethylamino)-9,12,13-trihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-en-5-yl]-2H-isoquinolin-3-one?
The canonical SMILES for 6-[14-(dimethylamino)-9,12,13-trihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-en-5-yl]-2H-isoquinolin-3-one is CN(C)C1CC23CCC4(O2)C2CC=C(c5ccc6c[nH]c(=O)cc6c5)C2(C)CCC4(O)CC3C(O)C1O.
What is the InChIKey of 6-[14-(dimethylamino)-9,12,13-trihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-en-5-yl]-2H-isoquinolin-3-one?
The InChIKey is IGOHAUJHVYHWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O5/c1-27-8-10-29(36)14-21-25(34)26(35)22(32(2)3)15-28(21)9-11-30(29,37-28)23(27)7-6-20(27)17-4-5-18-16-31-24(33)13-19(18)12-17/h4-6,12-13,16,21-23,25-26,34-36H,7-11,14-15H2,1-3H3,(H,31,33).
What are the key properties of 6-[14-(dimethylamino)-9,12,13-trihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-en-5-yl]-2H-isoquinolin-3-one?
6-[14-(dimethylamino)-9,12,13-trihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-en-5-yl]-2H-isoquinolin-3-one has a molecular weight of 506.64 g/mol, XLogP of 2.83, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[14-(dimethylamino)-9,12,13-trihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-en-5-yl]-2H-isoquinolin-3-one is sourced from PubChem (CID 123198293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).