(1R,9S)-5-hydroxy-4,13-dimethoxy-16-methyl-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,10,13-pentaen-12-one

C18H19NO4 — CID 163005733

IUPAC(1R,9S)-5-hydroxy-4,13-dimethoxy-16-methyl-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,10,13-pentaen-12-one
SMILESCOC1=C[C@@]23CN(C)[C@@H](Cc4cc(O)c(OC)cc42)C3=CC1=O
InChIInChI=1S/C18H19NO4/c1-19-9-18-8-17(23-3)15(21)6-12(18)13(19)4-10-5-14(20)16(22-2)7-11(10)18/h5-8,13,20H,4,9H2,1-3H3/t13-,18+/m0/s1
InChIKeyQVMWIKOFPJHMAJ-SCLBCKFNSA-N
MW313.35 g/mol
LogP1.55
Rot. Bonds2

About (1R,9S)-5-hydroxy-4,13-dimethoxy-16-methyl-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,10,13-pentaen-12-one

(1R,9S)-5-hydroxy-4,13-dimethoxy-16-methyl-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,10,13-pentaen-12-one (PubChem CID 163005733) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (1R,9S)-5-hydroxy-4,13-dimethoxy-16-methyl-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,10,13-pentaen-12-one.

Molecular Properties

Compound Name(1R,9S)-5-hydroxy-4,13-dimethoxy-16-methyl-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,10,13-pentaen-12-one
PubChem CID163005733
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(1R,9S)-5-hydroxy-4,13-dimethoxy-16-methyl-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,10,13-pentaen-12-one
SMILESCOC1=C[C@@]23CN(C)[C@@H](Cc4cc(O)c(OC)cc42)C3=CC1=O
InChIInChI=1S/C18H19NO4/c1-19-9-18-8-17(23-3)15(21)6-12(18)13(19)4-10-5-14(20)16(22-2)7-11(10)18/h5-8,13,20H,4,9H2,1-3H3/t13-,18+/m0/s1
InChIKeyQVMWIKOFPJHMAJ-SCLBCKFNSA-N
XLogP1.55
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,9S)-5-hydroxy-4,13-dimethoxy-16-methyl-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,10,13-pentaen-12-one with MolForge

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Related Compounds

(1R,9S)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-12-one
CID 821366
(1R,9R,17S)-5-hydroxy-4,13-dimethoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,10,13-pentaen-12-one;2,2,2-trifluoroacetic acid
CID 22836522
3-hydroxy-6-(3-hydroxy-4,13-dimethoxy-17-methyl-12-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-6-yl)-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-12-one
CID 72827639
methyl (1R,9S)-4-fluoro-13-methoxy-12-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaene-17-carboxylate
CID 177495076
(10S,16S)-3,4,5,14-tetramethoxy-18-methyl-16-tritio-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one
CID 122405717
(1S,10R)-5-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one
CID 171361244
(1R,10S)-3,4,5,14-tetramethoxy-18-methylsulfonyl-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one
CID 70694297
5,5-ditert-butyl-3-methoxy-7,8-dihydro-6H-naphthalen-2-ol
CID 59818056
5,9-dihydroxy-4-methoxy-11-oxatetracyclo[7.7.1.01,12.02,7]heptadeca-2,4,6,12,15-pentaen-14-one
CID 14017329
(12aS)-9-hydroxy-8-methoxy-12a,13-dihydro-11H-indolo[1,2-b][2]benzazepine-6,12-dione
CID 158535895
(1S,10R)-5-hydroxy-4-methoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraen-12-one
CID 122391296
5,17-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaen-6-ol
CID 14194058

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-hydroxy-4,13-dimethoxy-16-methyl-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,10,13-pentaen-12-one?
The IUPAC name of (1R,9S)-5-hydroxy-4,13-dimethoxy-16-methyl-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,10,13-pentaen-12-one (CID 163005733) is (1R,9S)-5-hydroxy-4,13-dimethoxy-16-methyl-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,10,13-pentaen-12-one.
What is the SMILES notation for (1R,9S)-5-hydroxy-4,13-dimethoxy-16-methyl-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,10,13-pentaen-12-one?
The canonical SMILES for (1R,9S)-5-hydroxy-4,13-dimethoxy-16-methyl-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,10,13-pentaen-12-one is COC1=C[C@@]23CN(C)[C@@H](Cc4cc(O)c(OC)cc42)C3=CC1=O.
What is the InChIKey of (1R,9S)-5-hydroxy-4,13-dimethoxy-16-methyl-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,10,13-pentaen-12-one?
The InChIKey is QVMWIKOFPJHMAJ-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H19NO4/c1-19-9-18-8-17(23-3)15(21)6-12(18)13(19)4-10-5-14(20)16(22-2)7-11(10)18/h5-8,13,20H,4,9H2,1-3H3/t13-,18+/m0/s1.
What are the key properties of (1R,9S)-5-hydroxy-4,13-dimethoxy-16-methyl-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,10,13-pentaen-12-one?
(1R,9S)-5-hydroxy-4,13-dimethoxy-16-methyl-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,10,13-pentaen-12-one has a molecular weight of 313.35 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-hydroxy-4,13-dimethoxy-16-methyl-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,10,13-pentaen-12-one is sourced from PubChem (CID 163005733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).