N-[(3S,7S,13S,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-4-methylbenzamide

C26H30N2O — CID 11889073

IUPACN-[(3S,7S,13S,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc3c4c(c2)[C@H]2CCC[C@@H]2CN4C[C@H]2CCC[C@H]32)cc1
InChIInChI=1S/C26H30N2O/c1-16-8-10-17(11-9-16)26(29)27-20-12-23-21-6-2-4-18(21)14-28-15-19-5-3-7-22(19)24(13-20)25(23)28/h8-13,18-19,21-22H,2-7,14-15H2,1H3,(H,27,29)/t18-,19-,21+,22+/m1/s1
InChIKeyCGPSPHOKEVZXFM-WKDRNLAYSA-N
MW386.54 g/mol
LogP5.85
Rot. Bonds2

About N-[(3S,7S,13S,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-4-methylbenzamide

N-[(3S,7S,13S,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-4-methylbenzamide (PubChem CID 11889073) has the molecular formula C26H30N2O and a molecular weight of 386.54 g/mol. Its IUPAC name is N-[(3S,7S,13S,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(3S,7S,13S,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-4-methylbenzamide
PubChem CID11889073
Molecular FormulaC26H30N2O
Molecular Weight386.54 g/mol
Exact Mass386.24
IUPAC NameN-[(3S,7S,13S,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc3c4c(c2)[C@H]2CCC[C@@H]2CN4C[C@H]2CCC[C@H]32)cc1
InChIInChI=1S/C26H30N2O/c1-16-8-10-17(11-9-16)26(29)27-20-12-23-21-6-2-4-18(21)14-28-15-19-5-3-7-22(19)24(13-20)25(23)28/h8-13,18-19,21-22H,2-7,14-15H2,1H3,(H,27,29)/t18-,19-,21+,22+/m1/s1
InChIKeyCGPSPHOKEVZXFM-WKDRNLAYSA-N
XLogP5.85
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[(3S,7S,13S,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-4-methylbenzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[(3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-4-nitrobenzamide
CID 1240763
N-(3,5-dimethylphenyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide
CID 2915239
5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 94083649
N-(3,5-diformylphenyl)-4-methylbenzamide
CID 163216310
1-N-(4-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide
CID 109049443
N-[4-(cyclopentylamino)phenyl]-4-methylbenzamide
CID 112980589
4-methyl-N-(3,4,5-trichlorophenyl)benzamide
CID 18739044
4-methyl-N-[8-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide
CID 91539814
4-methyl-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
CID 53014756
N-cyclobutyl-4-methylbenzamide
CID 23530676
4-methyl-N-[6-(4-pyrrolidin-1-ylanilino)pyridazin-3-yl]benzamide
CID 113049713
N-cyclopentyl-3-[(4-methylbenzoyl)amino]benzamide
CID 2221852

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,13S,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-4-methylbenzamide?
The IUPAC name of N-[(3S,7S,13S,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-4-methylbenzamide (CID 11889073) is N-[(3S,7S,13S,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(3S,7S,13S,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-4-methylbenzamide?
The canonical SMILES for N-[(3S,7S,13S,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc3c4c(c2)[C@H]2CCC[C@@H]2CN4C[C@H]2CCC[C@H]32)cc1.
What is the InChIKey of N-[(3S,7S,13S,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-4-methylbenzamide?
The InChIKey is CGPSPHOKEVZXFM-WKDRNLAYSA-N. The full InChI is InChI=1S/C26H30N2O/c1-16-8-10-17(11-9-16)26(29)27-20-12-23-21-6-2-4-18(21)14-28-15-19-5-3-7-22(19)24(13-20)25(23)28/h8-13,18-19,21-22H,2-7,14-15H2,1H3,(H,27,29)/t18-,19-,21+,22+/m1/s1.
What are the key properties of N-[(3S,7S,13S,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-4-methylbenzamide?
N-[(3S,7S,13S,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-4-methylbenzamide has a molecular weight of 386.54 g/mol, XLogP of 5.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7S,13S,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19)-trien-10-yl]-4-methylbenzamide is sourced from PubChem (CID 11889073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).