18-(dimethylamino)-2-methoxy-7-(2-methylhex-5-yn-2-yl)-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxylic acid

C34H45N3O6 — CID 90893184

IUPAC18-(dimethylamino)-2-methoxy-7-(2-methylhex-5-yn-2-yl)-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxylic acid
SMILESC#CCCC(C)(C)C1NC(=O)OCCCCCCc2cc3cc(ccc3cc2N(C)C)C2(OC)CC(C(=O)O)N(C2)C1=O
InChIInChI=1S/C34H45N3O6/c1-7-8-16-33(2,3)29-30(38)37-22-34(42-6,21-28(37)31(39)40)26-15-14-23-20-27(36(4)5)24(18-25(23)19-26)13-11-9-10-12-17-43-32(41)35-29/h1,14-15,18-20,28-29H,8-13,16-17,21-22H2,2-6H3,(H,35,41)(H,39,40)
InChIKeyQHWSZUWOZZSVMY-UHFFFAOYSA-N
MW591.75 g/mol
LogP5.08
Rot. Bonds6

About 18-(dimethylamino)-2-methoxy-7-(2-methylhex-5-yn-2-yl)-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxylic acid

18-(dimethylamino)-2-methoxy-7-(2-methylhex-5-yn-2-yl)-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxylic acid (PubChem CID 90893184) has the molecular formula C34H45N3O6 and a molecular weight of 591.75 g/mol. Its IUPAC name is 18-(dimethylamino)-2-methoxy-7-(2-methylhex-5-yn-2-yl)-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxylic acid.

Molecular Properties

Compound Name18-(dimethylamino)-2-methoxy-7-(2-methylhex-5-yn-2-yl)-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxylic acid
PubChem CID90893184
Molecular FormulaC34H45N3O6
Molecular Weight591.75 g/mol
Exact Mass591.33
IUPAC Name18-(dimethylamino)-2-methoxy-7-(2-methylhex-5-yn-2-yl)-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxylic acid
SMILESC#CCCC(C)(C)C1NC(=O)OCCCCCCc2cc3cc(ccc3cc2N(C)C)C2(OC)CC(C(=O)O)N(C2)C1=O
InChIInChI=1S/C34H45N3O6/c1-7-8-16-33(2,3)29-30(38)37-22-34(42-6,21-28(37)31(39)40)26-15-14-23-20-27(36(4)5)24(18-25(23)19-26)13-11-9-10-12-17-43-32(41)35-29/h1,14-15,18-20,28-29H,8-13,16-17,21-22H2,2-6H3,(H,35,41)(H,39,40)
InChIKeyQHWSZUWOZZSVMY-UHFFFAOYSA-N
XLogP5.08
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.75
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 18-(dimethylamino)-2-methoxy-7-(2-methylhex-5-yn-2-yl)-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 18-(dimethylamino)-2-methoxy-7-(2-methylhex-5-yn-2-yl)-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxylic acid?
The IUPAC name of 18-(dimethylamino)-2-methoxy-7-(2-methylhex-5-yn-2-yl)-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxylic acid (CID 90893184) is 18-(dimethylamino)-2-methoxy-7-(2-methylhex-5-yn-2-yl)-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxylic acid.
What is the SMILES notation for 18-(dimethylamino)-2-methoxy-7-(2-methylhex-5-yn-2-yl)-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxylic acid?
The canonical SMILES for 18-(dimethylamino)-2-methoxy-7-(2-methylhex-5-yn-2-yl)-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxylic acid is C#CCCC(C)(C)C1NC(=O)OCCCCCCc2cc3cc(ccc3cc2N(C)C)C2(OC)CC(C(=O)O)N(C2)C1=O.
What is the InChIKey of 18-(dimethylamino)-2-methoxy-7-(2-methylhex-5-yn-2-yl)-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxylic acid?
The InChIKey is QHWSZUWOZZSVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O6/c1-7-8-16-33(2,3)29-30(38)37-22-34(42-6,21-28(37)31(39)40)26-15-14-23-20-27(36(4)5)24(18-25(23)19-26)13-11-9-10-12-17-43-32(41)35-29/h1,14-15,18-20,28-29H,8-13,16-17,21-22H2,2-6H3,(H,35,41)(H,39,40).
What are the key properties of 18-(dimethylamino)-2-methoxy-7-(2-methylhex-5-yn-2-yl)-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxylic acid?
18-(dimethylamino)-2-methoxy-7-(2-methylhex-5-yn-2-yl)-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxylic acid has a molecular weight of 591.75 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(dimethylamino)-2-methoxy-7-(2-methylhex-5-yn-2-yl)-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.5.3.12,5.020,24]hexacosa-1(23),17,19,21,24-pentaene-4-carboxylic acid is sourced from PubChem (CID 90893184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).