[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-(2,3,4-trimethoxyphenyl)methanone

C25H28N2O4 — CID 26415520

IUPAC[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-(2,3,4-trimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCn3c4c(c5cc(C)ccc53)CCC[C@@H]42)c(OC)c1OC
InChIInChI=1S/C25H28N2O4/c1-15-8-10-19-18(14-15)16-6-5-7-20-22(16)26(19)12-13-27(20)25(28)17-9-11-21(29-2)24(31-4)23(17)30-3/h8-11,14,20H,5-7,12-13H2,1-4H3/t20-/m0/s1
InChIKeyXJLXITFUCTXJBU-FQEVSTJZSA-N
MW420.51 g/mol
LogP4.51
Rot. Bonds4

About [(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-(2,3,4-trimethoxyphenyl)methanone

[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-(2,3,4-trimethoxyphenyl)methanone (PubChem CID 26415520) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is [(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-(2,3,4-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-(2,3,4-trimethoxyphenyl)methanone
PubChem CID26415520
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-(2,3,4-trimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCn3c4c(c5cc(C)ccc53)CCC[C@@H]42)c(OC)c1OC
InChIInChI=1S/C25H28N2O4/c1-15-8-10-19-18(14-15)16-6-5-7-20-22(16)26(19)12-13-27(20)25(28)17-9-11-21(29-2)24(31-4)23(17)30-3/h8-11,14,20H,5-7,12-13H2,1-4H3/t20-/m0/s1
InChIKeyXJLXITFUCTXJBU-FQEVSTJZSA-N
XLogP4.51
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze [(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-(2,3,4-trimethoxyphenyl)methanone with MolForge

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Related Compounds

(4-methoxyphenyl)-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone
CID 1257923
(2,4-dichlorophenyl)-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone
CID 1008234
12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioic S-acid
CID 87629077
2-chloro-1-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethanone
CID 712165
1-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-one
CID 873090
2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 25426113
(5S)-12-methyl-4-nitroso-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 7059919
6-[(2-methoxyphenyl)methyl]-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 2867870
4-(3,4-dimethoxyphenyl)-2-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-1,3-thiazole
CID 4533219
[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanesulfonic acid
CID 2246139
6-[(5-bromo-2-methoxyphenyl)methyl]-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 2867871
(2-chlorophenyl)-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone
CID 6567138

Frequently Asked Questions

What is the IUPAC name of [(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-(2,3,4-trimethoxyphenyl)methanone?
The IUPAC name of [(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-(2,3,4-trimethoxyphenyl)methanone (CID 26415520) is [(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-(2,3,4-trimethoxyphenyl)methanone.
What is the SMILES notation for [(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-(2,3,4-trimethoxyphenyl)methanone?
The canonical SMILES for [(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-(2,3,4-trimethoxyphenyl)methanone is COc1ccc(C(=O)N2CCn3c4c(c5cc(C)ccc53)CCC[C@@H]42)c(OC)c1OC.
What is the InChIKey of [(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-(2,3,4-trimethoxyphenyl)methanone?
The InChIKey is XJLXITFUCTXJBU-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-15-8-10-19-18(14-15)16-6-5-7-20-22(16)26(19)12-13-27(20)25(28)17-9-11-21(29-2)24(31-4)23(17)30-3/h8-11,14,20H,5-7,12-13H2,1-4H3/t20-/m0/s1.
What are the key properties of [(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-(2,3,4-trimethoxyphenyl)methanone?
[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-(2,3,4-trimethoxyphenyl)methanone has a molecular weight of 420.51 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-(2,3,4-trimethoxyphenyl)methanone is sourced from PubChem (CID 26415520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).