7-[(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-6,7-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-2H-isoquinolin-1-one

C31H36N2O4 — CID 90340751

IUPAC7-[(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-6,7-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-2H-isoquinolin-1-one
SMILESCC1C=C2C=C3[C@@H](O)[C@H](O)[C@@H](N(C)C)C[C@]34CC[C@]2(O4)C2CC=C(c3ccc4cc[nH]c(=O)c4c3)[C@@]12C
InChIInChI=1S/C31H36N2O4/c1-17-13-20-15-23-26(34)27(35)24(33(3)4)16-30(23)10-11-31(20,37-30)25-8-7-22(29(17,25)2)19-6-5-18-9-12-32-28(36)21(18)14-19/h5-7,9,12-15,17,24-27,34-35H,8,10-11,16H2,1-4H3,(H,32,36)/t17?,24-,25?,26+,27+,29+,30+,31+/m0/s1
InChIKeyBYZXVPNIAHDBIV-IFGOYDSTSA-N
MW500.64 g/mol
LogP3.80
Rot. Bonds2

About 7-[(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-6,7-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-2H-isoquinolin-1-one

7-[(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-6,7-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-2H-isoquinolin-1-one (PubChem CID 90340751) has the molecular formula C31H36N2O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is 7-[(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-6,7-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-6,7-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-2H-isoquinolin-1-one
PubChem CID90340751
Molecular FormulaC31H36N2O4
Molecular Weight500.64 g/mol
Exact Mass500.27
IUPAC Name7-[(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-6,7-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-2H-isoquinolin-1-one
SMILESCC1C=C2C=C3[C@@H](O)[C@H](O)[C@@H](N(C)C)C[C@]34CC[C@]2(O4)C2CC=C(c3ccc4cc[nH]c(=O)c4c3)[C@@]12C
InChIInChI=1S/C31H36N2O4/c1-17-13-20-15-23-26(34)27(35)24(33(3)4)16-30(23)10-11-31(20,37-30)25-8-7-22(29(17,25)2)19-6-5-18-9-12-32-28(36)21(18)14-19/h5-7,9,12-15,17,24-27,34-35H,8,10-11,16H2,1-4H3,(H,32,36)/t17?,24-,25?,26+,27+,29+,30+,31+/m0/s1
InChIKeyBYZXVPNIAHDBIV-IFGOYDSTSA-N
XLogP3.80
TPSA85.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 7-[(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-6,7-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-2H-isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-6,7-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-2H-isoquinolin-1-one?
The IUPAC name of 7-[(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-6,7-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-2H-isoquinolin-1-one (CID 90340751) is 7-[(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-6,7-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-6,7-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-2H-isoquinolin-1-one?
The canonical SMILES for 7-[(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-6,7-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-2H-isoquinolin-1-one is CC1C=C2C=C3[C@@H](O)[C@H](O)[C@@H](N(C)C)C[C@]34CC[C@]2(O4)C2CC=C(c3ccc4cc[nH]c(=O)c4c3)[C@@]12C.
What is the InChIKey of 7-[(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-6,7-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-2H-isoquinolin-1-one?
The InChIKey is BYZXVPNIAHDBIV-IFGOYDSTSA-N. The full InChI is InChI=1S/C31H36N2O4/c1-17-13-20-15-23-26(34)27(35)24(33(3)4)16-30(23)10-11-31(20,37-30)25-8-7-22(29(17,25)2)19-6-5-18-9-12-32-28(36)21(18)14-19/h5-7,9,12-15,17,24-27,34-35H,8,10-11,16H2,1-4H3,(H,32,36)/t17?,24-,25?,26+,27+,29+,30+,31+/m0/s1.
What are the key properties of 7-[(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-6,7-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-2H-isoquinolin-1-one?
7-[(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-6,7-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-2H-isoquinolin-1-one has a molecular weight of 500.64 g/mol, XLogP of 3.80, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-6,7-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-2H-isoquinolin-1-one is sourced from PubChem (CID 90340751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).