4-benzyl-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[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

C35H34N4O3 — CID 70892320

IUPAC4-benzyl-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[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)N(Cc3ccccc3)C2=O)c2cn(c3ccccc23)CCO1
InChIInChI=1S/C35H34N4O3/c1-36(2)21-25-16-17-37-22-28(26-12-6-8-14-30(26)37)32-33(35(41)39(34(32)40)20-24-10-4-3-5-11-24)29-23-38(18-19-42-25)31-15-9-7-13-27(29)31/h3-15,22-23,25H,16-21H2,1-2H3
InChIKeyBNOUWXCVDRANIK-UHFFFAOYSA-N
MW558.68 g/mol
LogP5.43
Rot. Bonds4

About 4-benzyl-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[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

4-benzyl-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[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 70892320) has the molecular formula C35H34N4O3 and a molecular weight of 558.68 g/mol. Its IUPAC name is 4-benzyl-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[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 Name4-benzyl-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[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 CID70892320
Molecular FormulaC35H34N4O3
Molecular Weight558.68 g/mol
Exact Mass558.26
IUPAC Name4-benzyl-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[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)N(Cc3ccccc3)C2=O)c2cn(c3ccccc23)CCO1
InChIInChI=1S/C35H34N4O3/c1-36(2)21-25-16-17-37-22-28(26-12-6-8-14-30(26)37)32-33(35(41)39(34(32)40)20-24-10-4-3-5-11-24)29-23-38(18-19-42-25)31-15-9-7-13-27(29)31/h3-15,22-23,25H,16-21H2,1-2H3
InChIKeyBNOUWXCVDRANIK-UHFFFAOYSA-N
XLogP5.43
TPSA59.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-benzyl-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[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 4-benzyl-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[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 4-benzyl-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[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 70892320) is 4-benzyl-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[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 4-benzyl-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[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 4-benzyl-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[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)N(Cc3ccccc3)C2=O)c2cn(c3ccccc23)CCO1.
What is the InChIKey of 4-benzyl-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[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 BNOUWXCVDRANIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O3/c1-36(2)21-25-16-17-37-22-28(26-12-6-8-14-30(26)37)32-33(35(41)39(34(32)40)20-24-10-4-3-5-11-24)29-23-38(18-19-42-25)31-15-9-7-13-27(29)31/h3-15,22-23,25H,16-21H2,1-2H3.
What are the key properties of 4-benzyl-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[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?
4-benzyl-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[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 558.68 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[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 70892320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).