6-chloro-12-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one

C30H34ClN3O5 — CID 110066041

IUPAC6-chloro-12-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one
SMILESCOc1ccc(C(=O)N2CCCCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)cc1CN(C)C
InChIInChI=1S/C30H34ClN3O5/c1-33(2)19-22-17-21(11-13-25(22)37-3)30(36)34-15-7-4-8-16-38-27-9-5-6-10-28(27)39-26-14-12-23(31)18-24(26)32-29(35)20-34/h5-6,9-14,17-18H,4,7-8,15-16,19-20H2,1-3H3,(H,32,35)
InChIKeyWDFUJGUAHYXJRQ-UHFFFAOYSA-N
MW552.07 g/mol
LogP5.85
Rot. Bonds4

About 6-chloro-12-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one

6-chloro-12-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one (PubChem CID 110066041) has the molecular formula C30H34ClN3O5 and a molecular weight of 552.07 g/mol. Its IUPAC name is 6-chloro-12-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one.

Molecular Properties

Compound Name6-chloro-12-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one
PubChem CID110066041
Molecular FormulaC30H34ClN3O5
Molecular Weight552.07 g/mol
Exact Mass551.22
IUPAC Name6-chloro-12-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one
SMILESCOc1ccc(C(=O)N2CCCCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)cc1CN(C)C
InChIInChI=1S/C30H34ClN3O5/c1-33(2)19-22-17-21(11-13-25(22)37-3)30(36)34-15-7-4-8-16-38-27-9-5-6-10-28(27)39-26-14-12-23(31)18-24(26)32-29(35)20-34/h5-6,9-14,17-18H,4,7-8,15-16,19-20H2,1-3H3,(H,32,35)
InChIKeyWDFUJGUAHYXJRQ-UHFFFAOYSA-N
XLogP5.85
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.07
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-chloro-12-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one with MolForge

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Related Compounds

6-chloro-12-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one
CID 110075383
6-chloro-12-[3-(2-methylimidazol-1-yl)propanoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one
CID 133073616
6-chloro-12-(3-imidazol-1-ylpropanoyl)-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one
CID 110066028
6-chloro-12-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one
CID 110066029
6-chloro-12-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one
CID 110066520
6-chloro-12-[(1-methylimidazol-2-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one
CID 133073541
15-chloro-1'-(3-fluoro-4-methoxybenzoyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one
CID 110064554
6-chloro-12-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one
CID 133073599
15-[2-(4-benzylpiperidin-1-yl)acetyl]-21-chloro-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one
CID 133068008
(3-ethyl-4-methoxyphenyl)-piperidin-1-ylmethanone
CID 110761899
21-chloro-15-(4-pyrazol-1-ylbutanoyl)-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one
CID 133071745
(4R)-17-chloro-8-(3-fluoro-4-methoxybenzoyl)-4-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133066030

Frequently Asked Questions

What is the IUPAC name of 6-chloro-12-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one?
The IUPAC name of 6-chloro-12-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one (CID 110066041) is 6-chloro-12-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one.
What is the SMILES notation for 6-chloro-12-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one?
The canonical SMILES for 6-chloro-12-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one is COc1ccc(C(=O)N2CCCCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)cc1CN(C)C.
What is the InChIKey of 6-chloro-12-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one?
The InChIKey is WDFUJGUAHYXJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O5/c1-33(2)19-22-17-21(11-13-25(22)37-3)30(36)34-15-7-4-8-16-38-27-9-5-6-10-28(27)39-26-14-12-23(31)18-24(26)32-29(35)20-34/h5-6,9-14,17-18H,4,7-8,15-16,19-20H2,1-3H3,(H,32,35).
What are the key properties of 6-chloro-12-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one?
6-chloro-12-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one has a molecular weight of 552.07 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-12-[3-[(dimethylamino)methyl]-4-methoxybenzoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one is sourced from PubChem (CID 110066041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).