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

C29H28N2O2 — CID 126581154

IUPAC2-(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
SMILESCC1(C)c2cc3c(cc2C(c2ccccc2C(=O)O)=c2cc4c(cc21)=NCCC4)CCCN3
InChIInChI=1S/C29H28N2O2/c1-29(2)23-15-25-17(7-5-11-30-25)13-21(23)27(19-9-3-4-10-20(19)28(32)33)22-14-18-8-6-12-31-26(18)16-24(22)29/h3-4,9-10,13-16,30H,5-8,11-12H2,1-2H3,(H,32,33)
InChIKeyPMVCZEPUHPZNMJ-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.20
Rot. Bonds2

About 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

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 (PubChem CID 126581154) has the molecular formula C29H28N2O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID126581154
Molecular FormulaC29H28N2O2
Molecular Weight436.56 g/mol
Exact Mass436.22
IUPAC Name2-(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
SMILESCC1(C)c2cc3c(cc2C(c2ccccc2C(=O)O)=c2cc4c(cc21)=NCCC4)CCCN3
InChIInChI=1S/C29H28N2O2/c1-29(2)23-15-25-17(7-5-11-30-25)13-21(23)27(19-9-3-4-10-20(19)28(32)33)22-14-18-8-6-12-31-26(18)16-24(22)29/h3-4,9-10,13-16,30H,5-8,11-12H2,1-2H3,(H,32,33)
InChIKeyPMVCZEPUHPZNMJ-UHFFFAOYSA-N
XLogP4.20
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 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
2,2-dimethyl-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene
CID 46894595
2-(2-oxa-7,17-diazapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),3,7,9,11,14,16(20)-heptaen-12-yl)benzoic acid
CID 154951880
2,2-dimethyl-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene
CID 46894466
2-(2,3-dihydro-1H-indol-5-yl)benzoic acid
CID 82039135
7-hydroxy-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
CID 171080337
2-methyl-N-(1,2,3,4-tetrahydroquinolin-7-yl)benzamide
CID 63930393
2-(4,5-dihydro-1H-imidazol-2-yl)benzoic acid
CID 22227306
1-benzyl-3-(1,2,3,4-tetrahydroquinolin-7-yl)urea
CID 107654114
4-(2-methyl-6,13,20-triaza-2-silapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-2-yl)butanoic acid
CID 164933499
2-(5,6-dihydro-4H-1,3-oxazin-2-yl)benzoic acid
CID 44725198
(3'-oxospiro[2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene-13,1'-isoindole]-2'-yl)carbamic acid
CID 126615501

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2cc3c(cc2C(c2ccccc2C(=O)O)=c2cc4c(cc21)=NCCC4)CCCN3.
What is the InChIKey of 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?
The InChIKey is PMVCZEPUHPZNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O2/c1-29(2)23-15-25-17(7-5-11-30-25)13-21(23)27(19-9-3-4-10-20(19)28(32)33)22-14-18-8-6-12-31-26(18)16-24(22)29/h3-4,9-10,13-16,30H,5-8,11-12H2,1-2H3,(H,32,33).
What are the key properties of 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?
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 has a molecular weight of 436.56 g/mol, XLogP of 4.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126581154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).