(9S,12R)-9-(furan-2-yl)-12-(3,4,5-trimethoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one

C29H26N2O5 — CID 6558641

IUPAC(9S,12R)-9-(furan-2-yl)-12-(3,4,5-trimethoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
SMILESCOc1cc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccc4ncccc4c32)cc(OC)c1OC
InChIInChI=1S/C29H26N2O5/c1-33-24-14-17(15-25(34-2)29(24)35-3)26-27-18-6-4-10-30-19(18)8-9-20(27)31-21-12-16(13-22(32)28(21)26)23-7-5-11-36-23/h4-11,14-16,26,31H,12-13H2,1-3H3/t16-,26+/m0/s1
InChIKeyCTXLUEZNPQUBPC-YHAMSUFESA-N
MW482.54 g/mol
LogP5.81
Rot. Bonds5

About (9S,12R)-9-(furan-2-yl)-12-(3,4,5-trimethoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one

(9S,12R)-9-(furan-2-yl)-12-(3,4,5-trimethoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one (PubChem CID 6558641) has the molecular formula C29H26N2O5 and a molecular weight of 482.54 g/mol. Its IUPAC name is (9S,12R)-9-(furan-2-yl)-12-(3,4,5-trimethoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one.

Molecular Properties

Compound Name(9S,12R)-9-(furan-2-yl)-12-(3,4,5-trimethoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
PubChem CID6558641
Molecular FormulaC29H26N2O5
Molecular Weight482.54 g/mol
Exact Mass482.18
IUPAC Name(9S,12R)-9-(furan-2-yl)-12-(3,4,5-trimethoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
SMILESCOc1cc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccc4ncccc4c32)cc(OC)c1OC
InChIInChI=1S/C29H26N2O5/c1-33-24-14-17(15-25(34-2)29(24)35-3)26-27-18-6-4-10-30-19(18)8-9-20(27)31-21-12-16(13-22(32)28(21)26)23-7-5-11-36-23/h4-11,14-16,26,31H,12-13H2,1-3H3/t16-,26+/m0/s1
InChIKeyCTXLUEZNPQUBPC-YHAMSUFESA-N
XLogP5.81
TPSA82.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.54
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9S,12R)-9-(furan-2-yl)-12-(3,4,5-trimethoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one with MolForge

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Related Compounds

(6S,9S)-9-(furan-2-yl)-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41301138
[2-methoxy-4-[(9S,12S)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-12-yl]phenyl] acetate
CID 1267265
(6S,9R)-5-benzoyl-9-(furan-2-yl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1427615
(6S,9S)-5-benzoyl-9-(furan-2-yl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1427613
(12S)-12-(3,4-dimethoxyphenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 1265819
(6S,9R)-6-(furan-2-yl)-2-methyl-9-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136750698
(9S,12R)-12-(4-hydroxyphenyl)-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
CID 7304716
(4R,7R)-7-(4-chlorophenyl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911284
4-[9-(furan-2-yl)-7-oxo-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 4212239
(4R,7S)-7-(4-hydroxyphenyl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911446
6,9-bis(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4058754
(4S,7S)-7-(4-hydroxy-3-methoxyphenyl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136743546

Frequently Asked Questions

What is the IUPAC name of (9S,12R)-9-(furan-2-yl)-12-(3,4,5-trimethoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one?
The IUPAC name of (9S,12R)-9-(furan-2-yl)-12-(3,4,5-trimethoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one (CID 6558641) is (9S,12R)-9-(furan-2-yl)-12-(3,4,5-trimethoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one.
What is the SMILES notation for (9S,12R)-9-(furan-2-yl)-12-(3,4,5-trimethoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one?
The canonical SMILES for (9S,12R)-9-(furan-2-yl)-12-(3,4,5-trimethoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one is COc1cc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccc4ncccc4c32)cc(OC)c1OC.
What is the InChIKey of (9S,12R)-9-(furan-2-yl)-12-(3,4,5-trimethoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one?
The InChIKey is CTXLUEZNPQUBPC-YHAMSUFESA-N. The full InChI is InChI=1S/C29H26N2O5/c1-33-24-14-17(15-25(34-2)29(24)35-3)26-27-18-6-4-10-30-19(18)8-9-20(27)31-21-12-16(13-22(32)28(21)26)23-7-5-11-36-23/h4-11,14-16,26,31H,12-13H2,1-3H3/t16-,26+/m0/s1.
What are the key properties of (9S,12R)-9-(furan-2-yl)-12-(3,4,5-trimethoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one?
(9S,12R)-9-(furan-2-yl)-12-(3,4,5-trimethoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one has a molecular weight of 482.54 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,12R)-9-(furan-2-yl)-12-(3,4,5-trimethoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one is sourced from PubChem (CID 6558641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).