(15S)-7-[(2,4-dimethoxyphenyl)methyl]-4-oxo-7,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid

C23H24N4O5 — CID 69030578

IUPAC(15S)-7-[(2,4-dimethoxyphenyl)methyl]-4-oxo-7,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid
SMILESCOc1ccc(Cn2cc(C(=O)O)c(=O)c3cc4c(nc32)N2CCC[C@H]2CN4)c(OC)c1
InChIInChI=1S/C23H24N4O5/c1-31-15-6-5-13(19(8-15)32-2)11-26-12-17(23(29)30)20(28)16-9-18-22(25-21(16)26)27-7-3-4-14(27)10-24-18/h5-6,8-9,12,14,24H,3-4,7,10-11H2,1-2H3,(H,29,30)/t14-/m0/s1
InChIKeyGQPQESSTIXMXEU-AWEZNQCLSA-N
MW436.47 g/mol
LogP2.55
Rot. Bonds5

About (15S)-7-[(2,4-dimethoxyphenyl)methyl]-4-oxo-7,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid

(15S)-7-[(2,4-dimethoxyphenyl)methyl]-4-oxo-7,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid (PubChem CID 69030578) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is (15S)-7-[(2,4-dimethoxyphenyl)methyl]-4-oxo-7,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid.

Molecular Properties

Compound Name(15S)-7-[(2,4-dimethoxyphenyl)methyl]-4-oxo-7,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid
PubChem CID69030578
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Name(15S)-7-[(2,4-dimethoxyphenyl)methyl]-4-oxo-7,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid
SMILESCOc1ccc(Cn2cc(C(=O)O)c(=O)c3cc4c(nc32)N2CCC[C@H]2CN4)c(OC)c1
InChIInChI=1S/C23H24N4O5/c1-31-15-6-5-13(19(8-15)32-2)11-26-12-17(23(29)30)20(28)16-9-18-22(25-21(16)26)27-7-3-4-14(27)10-24-18/h5-6,8-9,12,14,24H,3-4,7,10-11H2,1-2H3,(H,29,30)/t14-/m0/s1
InChIKeyGQPQESSTIXMXEU-AWEZNQCLSA-N
XLogP2.55
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (15S)-7-[(2,4-dimethoxyphenyl)methyl]-4-oxo-7,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid with MolForge

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Related Compounds

1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-7-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 11843542
ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate
CID 11844091
6-[(2,4-dimethoxyphenyl)methyl]-4-methyl-9-oxo-2-phenyl-2,3-dihydro-[1,4]oxazino[3,2-b][1,8]naphthyridine-8-carboxylic acid
CID 11306323
7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1-[(2-methoxyphenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 67275247
7-[3-[4-(diaminomethylideneamino)butylamino]pyrrolidin-1-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 10076370
7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1-[(2-methylsulfanylphenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 67275956
tert-butyl N-[(3S)-1-[6-carbamoyl-8-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]carbamate
CID 67275409
1-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 67275264
1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyridine-3,4-dicarboxylic acid
CID 123329362
1-(cyclopropylmethyl)-6-methoxy-4-oxoquinoline-3-carboxylic acid
CID 82247783
7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-oxo-1-(pyridin-3-ylmethyl)-1,8-naphthyridine-3-carboxylic acid
CID 77257861
(3R,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 86680349

Frequently Asked Questions

What is the IUPAC name of (15S)-7-[(2,4-dimethoxyphenyl)methyl]-4-oxo-7,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid?
The IUPAC name of (15S)-7-[(2,4-dimethoxyphenyl)methyl]-4-oxo-7,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid (CID 69030578) is (15S)-7-[(2,4-dimethoxyphenyl)methyl]-4-oxo-7,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid.
What is the SMILES notation for (15S)-7-[(2,4-dimethoxyphenyl)methyl]-4-oxo-7,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid?
The canonical SMILES for (15S)-7-[(2,4-dimethoxyphenyl)methyl]-4-oxo-7,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid is COc1ccc(Cn2cc(C(=O)O)c(=O)c3cc4c(nc32)N2CCC[C@H]2CN4)c(OC)c1.
What is the InChIKey of (15S)-7-[(2,4-dimethoxyphenyl)methyl]-4-oxo-7,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid?
The InChIKey is GQPQESSTIXMXEU-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H24N4O5/c1-31-15-6-5-13(19(8-15)32-2)11-26-12-17(23(29)30)20(28)16-9-18-22(25-21(16)26)27-7-3-4-14(27)10-24-18/h5-6,8-9,12,14,24H,3-4,7,10-11H2,1-2H3,(H,29,30)/t14-/m0/s1.
What are the key properties of (15S)-7-[(2,4-dimethoxyphenyl)methyl]-4-oxo-7,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid?
(15S)-7-[(2,4-dimethoxyphenyl)methyl]-4-oxo-7,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid has a molecular weight of 436.47 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-7-[(2,4-dimethoxyphenyl)methyl]-4-oxo-7,9,11,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid is sourced from PubChem (CID 69030578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).