N-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonyl]-3,5-dihydroxybenzamide

C33H40ClN3O3 — CID 164615947

IUPACN-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonyl]-3,5-dihydroxybenzamide
SMILESCC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc(O)cc(O)c4)c3C(C1)C2
InChIInChI=1S/C33H40ClN3O3/c1-21-13-22-15-23(14-21)31-30(16-22)37-29-19-25(34)9-10-28(29)32(31)35-11-7-5-3-2-4-6-8-12-36-33(40)24-17-26(38)20-27(39)18-24/h9-10,13,17-20,22-23,38-39H,2-8,11-12,14-16H2,1H3,(H,35,37)(H,36,40)
InChIKeyLODADOWHBHYNFI-UHFFFAOYSA-N
MW562.15 g/mol
LogP7.87
Rot. Bonds12

About N-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonyl]-3,5-dihydroxybenzamide

N-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonyl]-3,5-dihydroxybenzamide (PubChem CID 164615947) has the molecular formula C33H40ClN3O3 and a molecular weight of 562.15 g/mol. Its IUPAC name is N-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonyl]-3,5-dihydroxybenzamide.

Molecular Properties

Compound NameN-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonyl]-3,5-dihydroxybenzamide
PubChem CID164615947
Molecular FormulaC33H40ClN3O3
Molecular Weight562.15 g/mol
Exact Mass561.28
IUPAC NameN-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonyl]-3,5-dihydroxybenzamide
SMILESCC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc(O)cc(O)c4)c3C(C1)C2
InChIInChI=1S/C33H40ClN3O3/c1-21-13-22-15-23(14-21)31-30(16-22)37-29-19-25(34)9-10-28(29)32(31)35-11-7-5-3-2-4-6-8-12-36-33(40)24-17-26(38)20-27(39)18-24/h9-10,13,17-20,22-23,38-39H,2-8,11-12,14-16H2,1H3,(H,35,37)(H,36,40)
InChIKeyLODADOWHBHYNFI-UHFFFAOYSA-N
XLogP7.87
TPSA94.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.15
LogP ≤ 57.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonyl]-3,5-dihydroxybenzamide 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 N-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonyl]-3,5-dihydroxybenzamide?
The IUPAC name of N-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonyl]-3,5-dihydroxybenzamide (CID 164615947) is N-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonyl]-3,5-dihydroxybenzamide.
What is the SMILES notation for N-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonyl]-3,5-dihydroxybenzamide?
The canonical SMILES for N-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonyl]-3,5-dihydroxybenzamide is CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc(O)cc(O)c4)c3C(C1)C2.
What is the InChIKey of N-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonyl]-3,5-dihydroxybenzamide?
The InChIKey is LODADOWHBHYNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN3O3/c1-21-13-22-15-23(14-21)31-30(16-22)37-29-19-25(34)9-10-28(29)32(31)35-11-7-5-3-2-4-6-8-12-36-33(40)24-17-26(38)20-27(39)18-24/h9-10,13,17-20,22-23,38-39H,2-8,11-12,14-16H2,1H3,(H,35,37)(H,36,40).
What are the key properties of N-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonyl]-3,5-dihydroxybenzamide?
N-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonyl]-3,5-dihydroxybenzamide has a molecular weight of 562.15 g/mol, XLogP of 7.87, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonyl]-3,5-dihydroxybenzamide is sourced from PubChem (CID 164615947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).