18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione

C29H29N3O3 — CID 76655818

IUPAC18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione
SMILESCN(C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)CC2=O)c2cn(c3ccccc23)CCO1
InChIInChI=1S/C29H29N3O3/c1-30(2)16-19-11-12-31-17-22(20-7-3-5-9-24(20)31)28-26(33)15-27(34)29(28)23-18-32(13-14-35-19)25-10-6-4-8-21(23)25/h3-10,17-19H,11-16H2,1-2H3
InChIKeyJLCQZBZSCAYDDE-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.40
Rot. Bonds2

About 18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione

18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione (PubChem CID 76655818) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione.

Molecular Properties

Compound Name18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione
PubChem CID76655818
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione
SMILESCN(C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)CC2=O)c2cn(c3ccccc23)CCO1
InChIInChI=1S/C29H29N3O3/c1-30(2)16-19-11-12-31-17-22(20-7-3-5-9-24(20)31)28-26(33)15-27(34)29(28)23-18-32(13-14-35-19)25-10-6-4-8-21(23)25/h3-10,17-19H,11-16H2,1-2H3
InChIKeyJLCQZBZSCAYDDE-UHFFFAOYSA-N
XLogP4.40
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione 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)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione?
The IUPAC name of 18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione (CID 76655818) is 18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione.
What is the SMILES notation for 18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione?
The canonical SMILES for 18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione is CN(C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)CC2=O)c2cn(c3ccccc23)CCO1.
What is the InChIKey of 18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione?
The InChIKey is JLCQZBZSCAYDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-30(2)16-19-11-12-31-17-22(20-7-3-5-9-24(20)31)28-26(33)15-27(34)29(28)23-18-32(13-14-35-19)25-10-6-4-8-21(23)25/h3-10,17-19H,11-16H2,1-2H3.
What are the key properties of 18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione?
18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione has a molecular weight of 467.57 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[(dimethylamino)methyl]-17-oxa-14,21-diazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione is sourced from PubChem (CID 76655818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).