[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-6-yl]-octylcarbamic acid

C29H35N3O4 — CID 87507127

IUPAC[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-6-yl]-octylcarbamic acid
SMILESCCCCCCCCN(C(=O)O)c1cccc2c3c4c(cccc4cc12)C(=O)N(CCN(C)C)C3=O
InChIInChI=1S/C29H35N3O4/c1-4-5-6-7-8-9-16-31(29(35)36)24-15-11-13-21-23(24)19-20-12-10-14-22-25(20)26(21)28(34)32(27(22)33)18-17-30(2)3/h10-15,19H,4-9,16-18H2,1-3H3,(H,35,36)
InChIKeyYSCFQKGWZYLYHV-UHFFFAOYSA-N
MW489.62 g/mol
LogP6.00
Rot. Bonds11

About [15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-6-yl]-octylcarbamic acid

[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-6-yl]-octylcarbamic acid (PubChem CID 87507127) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is [15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-6-yl]-octylcarbamic acid.

Molecular Properties

Compound Name[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-6-yl]-octylcarbamic acid
PubChem CID87507127
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Name[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-6-yl]-octylcarbamic acid
SMILESCCCCCCCCN(C(=O)O)c1cccc2c3c4c(cccc4cc12)C(=O)N(CCN(C)C)C3=O
InChIInChI=1S/C29H35N3O4/c1-4-5-6-7-8-9-16-31(29(35)36)24-15-11-13-21-23(24)19-20-12-10-14-22-25(20)26(21)28(34)32(27(22)33)18-17-30(2)3/h10-15,19H,4-9,16-18H2,1-3H3,(H,35,36)
InChIKeyYSCFQKGWZYLYHV-UHFFFAOYSA-N
XLogP6.00
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-6-yl]-octylcarbamic 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 [15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-6-yl]-octylcarbamic acid?
The IUPAC name of [15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-6-yl]-octylcarbamic acid (CID 87507127) is [15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-6-yl]-octylcarbamic acid.
What is the SMILES notation for [15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-6-yl]-octylcarbamic acid?
The canonical SMILES for [15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-6-yl]-octylcarbamic acid is CCCCCCCCN(C(=O)O)c1cccc2c3c4c(cccc4cc12)C(=O)N(CCN(C)C)C3=O.
What is the InChIKey of [15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-6-yl]-octylcarbamic acid?
The InChIKey is YSCFQKGWZYLYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-4-5-6-7-8-9-16-31(29(35)36)24-15-11-13-21-23(24)19-20-12-10-14-22-25(20)26(21)28(34)32(27(22)33)18-17-30(2)3/h10-15,19H,4-9,16-18H2,1-3H3,(H,35,36).
What are the key properties of [15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-6-yl]-octylcarbamic acid?
[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-6-yl]-octylcarbamic acid has a molecular weight of 489.62 g/mol, XLogP of 6.00, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-6-yl]-octylcarbamic acid is sourced from PubChem (CID 87507127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).