(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile

C31H35N3O3 — CID 90340603

IUPAC(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile
SMILESCN(C)[C@H]1C[C@@]23CC[C@]4(O2)C2CC=C(c5cccc6ncccc56)[C@@]2(C)CCC4(C#N)C=C3[C@@H](O)[C@@H]1O
InChIInChI=1S/C31H35N3O3/c1-28-11-12-29(18-32)16-22-26(35)27(36)24(34(2)3)17-30(22)13-14-31(29,37-30)25(28)10-9-21(28)19-6-4-8-23-20(19)7-5-15-33-23/h4-9,15-16,24-27,35-36H,10-14,17H2,1-3H3/t24-,25?,26+,27+,28+,29?,30+,31-/m0/s1
InChIKeyKJKPWFPBQCITFD-BVGVQHCBSA-N
MW497.64 g/mol
LogP4.23
Rot. Bonds2

About (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile

(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile (PubChem CID 90340603) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile.

Molecular Properties

Compound Name(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile
PubChem CID90340603
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC Name(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile
SMILESCN(C)[C@H]1C[C@@]23CC[C@]4(O2)C2CC=C(c5cccc6ncccc56)[C@@]2(C)CCC4(C#N)C=C3[C@@H](O)[C@@H]1O
InChIInChI=1S/C31H35N3O3/c1-28-11-12-29(18-32)16-22-26(35)27(36)24(34(2)3)17-30(22)13-14-31(29,37-30)25(28)10-9-21(28)19-6-4-8-23-20(19)7-5-15-33-23/h4-9,15-16,24-27,35-36H,10-14,17H2,1-3H3/t24-,25?,26+,27+,28+,29?,30+,31-/m0/s1
InChIKeyKJKPWFPBQCITFD-BVGVQHCBSA-N
XLogP4.23
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile?
The IUPAC name of (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile (CID 90340603) is (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile.
What is the SMILES notation for (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile?
The canonical SMILES for (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile is CN(C)[C@H]1C[C@@]23CC[C@]4(O2)C2CC=C(c5cccc6ncccc56)[C@@]2(C)CCC4(C#N)C=C3[C@@H](O)[C@@H]1O.
What is the InChIKey of (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile?
The InChIKey is KJKPWFPBQCITFD-BVGVQHCBSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-28-11-12-29(18-32)16-22-26(35)27(36)24(34(2)3)17-30(22)13-14-31(29,37-30)25(28)10-9-21(28)19-6-4-8-23-20(19)7-5-15-33-23/h4-9,15-16,24-27,35-36H,10-14,17H2,1-3H3/t24-,25?,26+,27+,28+,29?,30+,31-/m0/s1.
What are the key properties of (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile?
(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile has a molecular weight of 497.64 g/mol, XLogP of 4.23, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-5-quinolin-5-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile is sourced from PubChem (CID 90340603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).