(6S)-6-(2,3,4-trimethoxyphenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione

C22H20N4O5 — CID 135952578

IUPAC(6S)-6-(2,3,4-trimethoxyphenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione
SMILESCOc1ccc([C@@H]2CC(=O)Nc3c2c(=O)[nH]c2nc4ccccc4n32)c(OC)c1OC
InChIInChI=1S/C22H20N4O5/c1-29-15-9-8-11(18(30-2)19(15)31-3)12-10-16(27)24-20-17(12)21(28)25-22-23-13-6-4-5-7-14(13)26(20)22/h4-9,12H,10H2,1-3H3,(H,24,27)(H,23,25,28)/t12-/m0/s1
InChIKeyUMBWNQKMGDXDJA-LBPRGKRZSA-N
MW420.43 g/mol
LogP2.68
Rot. Bonds4

About (6S)-6-(2,3,4-trimethoxyphenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione

(6S)-6-(2,3,4-trimethoxyphenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione (PubChem CID 135952578) has the molecular formula C22H20N4O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is (6S)-6-(2,3,4-trimethoxyphenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione.

Molecular Properties

Compound Name(6S)-6-(2,3,4-trimethoxyphenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione
PubChem CID135952578
Molecular FormulaC22H20N4O5
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC Name(6S)-6-(2,3,4-trimethoxyphenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione
SMILESCOc1ccc([C@@H]2CC(=O)Nc3c2c(=O)[nH]c2nc4ccccc4n32)c(OC)c1OC
InChIInChI=1S/C22H20N4O5/c1-29-15-9-8-11(18(30-2)19(15)31-3)12-10-16(27)24-20-17(12)21(28)25-22-23-13-6-4-5-7-14(13)26(20)22/h4-9,12H,10H2,1-3H3,(H,24,27)(H,23,25,28)/t12-/m0/s1
InChIKeyUMBWNQKMGDXDJA-LBPRGKRZSA-N
XLogP2.68
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6S)-6-(2,3,4-trimethoxyphenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione with MolForge

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Related Compounds

(6S)-6-(2,4-dichlorophenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione
CID 135924901
(6S)-6-(5-chloro-2-fluorophenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione
CID 135897689
6-(3-chlorophenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione
CID 135654348
2-phenyl-5-(2,3,4-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135652236
(6R)-6-(2,3-dimethoxyphenyl)-9-[(4-fluorophenyl)methyl]-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione
CID 42556449
10-(2,3-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
CID 135413677
1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(2,3,4-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135546802
(4S)-1-(1H-benzimidazol-2-yl)-4-(2,3-dimethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135930905
(4S)-4-(2,3-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871153
2-prop-2-ynylsulfanyl-5-(2,3,4-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477090
(4R)-1-propan-2-yl-4-(2,3,4-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136887397
1-propan-2-yl-4-(2,3,4-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135632705

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2,3,4-trimethoxyphenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione?
The IUPAC name of (6S)-6-(2,3,4-trimethoxyphenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione (CID 135952578) is (6S)-6-(2,3,4-trimethoxyphenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione.
What is the SMILES notation for (6S)-6-(2,3,4-trimethoxyphenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione?
The canonical SMILES for (6S)-6-(2,3,4-trimethoxyphenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione is COc1ccc([C@@H]2CC(=O)Nc3c2c(=O)[nH]c2nc4ccccc4n32)c(OC)c1OC.
What is the InChIKey of (6S)-6-(2,3,4-trimethoxyphenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione?
The InChIKey is UMBWNQKMGDXDJA-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H20N4O5/c1-29-15-9-8-11(18(30-2)19(15)31-3)12-10-16(27)24-20-17(12)21(28)25-22-23-13-6-4-5-7-14(13)26(20)22/h4-9,12H,10H2,1-3H3,(H,24,27)(H,23,25,28)/t12-/m0/s1.
What are the key properties of (6S)-6-(2,3,4-trimethoxyphenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione?
(6S)-6-(2,3,4-trimethoxyphenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione has a molecular weight of 420.43 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2,3,4-trimethoxyphenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione is sourced from PubChem (CID 135952578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).