2-(20,22-dimethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-N-(2-hydroxyethyl)-N-methylbenzamide

C31H33N3O3 — CID 122605925

IUPAC2-(20,22-dimethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-N-(2-hydroxyethyl)-N-methylbenzamide
SMILESCc1c2c(cc3c1N(C)CCC3)C(c1ccccc1C(=O)N(C)CCO)=c1cc3c(cc1O2)=NCCC3
InChIInChI=1S/C31H33N3O3/c1-19-29-21(9-7-13-33(29)2)17-25-28(22-10-4-5-11-23(22)31(36)34(3)14-15-35)24-16-20-8-6-12-32-26(20)18-27(24)37-30(19)25/h4-5,10-11,16-18,35H,6-9,12-15H2,1-3H3
InChIKeySVARFYIIBSKGRH-UHFFFAOYSA-N
MW495.62 g/mol
LogP3.36
Rot. Bonds4

About 2-(20,22-dimethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-N-(2-hydroxyethyl)-N-methylbenzamide

2-(20,22-dimethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-N-(2-hydroxyethyl)-N-methylbenzamide (PubChem CID 122605925) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is 2-(20,22-dimethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-N-(2-hydroxyethyl)-N-methylbenzamide.

Molecular Properties

Compound Name2-(20,22-dimethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-N-(2-hydroxyethyl)-N-methylbenzamide
PubChem CID122605925
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC Name2-(20,22-dimethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-N-(2-hydroxyethyl)-N-methylbenzamide
SMILESCc1c2c(cc3c1N(C)CCC3)C(c1ccccc1C(=O)N(C)CCO)=c1cc3c(cc1O2)=NCCC3
InChIInChI=1S/C31H33N3O3/c1-19-29-21(9-7-13-33(29)2)17-25-28(22-10-4-5-11-23(22)31(36)34(3)14-15-35)24-16-20-8-6-12-32-26(20)18-27(24)37-30(19)25/h4-5,10-11,16-18,35H,6-9,12-15H2,1-3H3
InChIKeySVARFYIIBSKGRH-UHFFFAOYSA-N
XLogP3.36
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Analyze 2-(20,22-dimethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-N-(2-hydroxyethyl)-N-methylbenzamide with MolForge

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Related Compounds

N-(2-hydroxyethyl)-N-methyl-2-(2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzamide
CID 44542873
1-N,2-N-bis(2-hydroxyethyl)-1-N,2-N-dimethylbenzene-1,2-dicarboxamide
CID 54303134
2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate;perchloric acid
CID 170845438
2-(2,2-dimethyl-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid
CID 126581154
5-[4-(20-ethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)phenoxy]pentanoic acid
CID 122650863
2-(6,20-diethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;perchlorate
CID 169450608
N-(2-hydroxyethyl)-N-methyl-2-[2-(methylamino)ethyl]benzamide
CID 113425674
2-(3,4-dihydro-2H-quinolin-1-yl)-N-(2-hydroxyethyl)-N-methylpyridine-4-carboxamide
CID 84574490
N-(2-hydroxyethyl)-N,1-dimethyl-2,3-dihydroindole-5-carboxamide
CID 110485469
N-(6-aminohexyl)-N-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[6,20-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzamide
CID 71722926
5-butyl-7-ethyl-10-(2-ethylphenyl)-6-methylidene-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4,7,9,12-hexaene;ethane
CID 170621486
2-(2-chloro-6-hydroxy-5-methyl-3-methylidenexanthen-9-yl)benzoic acid
CID 143196709

Frequently Asked Questions

What is the IUPAC name of 2-(20,22-dimethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-N-(2-hydroxyethyl)-N-methylbenzamide?
The IUPAC name of 2-(20,22-dimethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-N-(2-hydroxyethyl)-N-methylbenzamide (CID 122605925) is 2-(20,22-dimethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-N-(2-hydroxyethyl)-N-methylbenzamide.
What is the SMILES notation for 2-(20,22-dimethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-N-(2-hydroxyethyl)-N-methylbenzamide?
The canonical SMILES for 2-(20,22-dimethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-N-(2-hydroxyethyl)-N-methylbenzamide is Cc1c2c(cc3c1N(C)CCC3)C(c1ccccc1C(=O)N(C)CCO)=c1cc3c(cc1O2)=NCCC3.
What is the InChIKey of 2-(20,22-dimethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-N-(2-hydroxyethyl)-N-methylbenzamide?
The InChIKey is SVARFYIIBSKGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O3/c1-19-29-21(9-7-13-33(29)2)17-25-28(22-10-4-5-11-23(22)31(36)34(3)14-15-35)24-16-20-8-6-12-32-26(20)18-27(24)37-30(19)25/h4-5,10-11,16-18,35H,6-9,12-15H2,1-3H3.
What are the key properties of 2-(20,22-dimethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-N-(2-hydroxyethyl)-N-methylbenzamide?
2-(20,22-dimethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-N-(2-hydroxyethyl)-N-methylbenzamide has a molecular weight of 495.62 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(20,22-dimethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-N-(2-hydroxyethyl)-N-methylbenzamide is sourced from PubChem (CID 122605925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).