4-(2,6,6,9,9,18,18,21,21-nonamethyl-2,13-diazapentacyclo[13.8.0.03,12.05,10.017,22]tricosa-1(23),3(12),4,10,13,15,17(22)-heptaen-14-yl)benzoic acid

C37H44N2O2 — CID 10626459

IUPAC4-(2,6,6,9,9,18,18,21,21-nonamethyl-2,13-diazapentacyclo[13.8.0.03,12.05,10.017,22]tricosa-1(23),3(12),4,10,13,15,17(22)-heptaen-14-yl)benzoic acid
SMILESCN1c2cc3c(cc2N=C(c2ccc(C(=O)O)cc2)c2cc4c(cc21)C(C)(C)CCC4(C)C)C(C)(C)CCC3(C)C
InChIInChI=1S/C37H44N2O2/c1-34(2)14-16-36(5,6)27-20-30-24(18-25(27)34)32(22-10-12-23(13-11-22)33(40)41)38-29-19-26-28(21-31(29)39(30)9)37(7,8)17-15-35(26,3)4/h10-13,18-21H,14-17H2,1-9H3,(H,40,41)
InChIKeyZLPRLJSMDSWGCU-UHFFFAOYSA-N
MW548.77 g/mol
LogP9.33
Rot. Bonds2

About 4-(2,6,6,9,9,18,18,21,21-nonamethyl-2,13-diazapentacyclo[13.8.0.03,12.05,10.017,22]tricosa-1(23),3(12),4,10,13,15,17(22)-heptaen-14-yl)benzoic acid

4-(2,6,6,9,9,18,18,21,21-nonamethyl-2,13-diazapentacyclo[13.8.0.03,12.05,10.017,22]tricosa-1(23),3(12),4,10,13,15,17(22)-heptaen-14-yl)benzoic acid (PubChem CID 10626459) has the molecular formula C37H44N2O2 and a molecular weight of 548.77 g/mol. Its IUPAC name is 4-(2,6,6,9,9,18,18,21,21-nonamethyl-2,13-diazapentacyclo[13.8.0.03,12.05,10.017,22]tricosa-1(23),3(12),4,10,13,15,17(22)-heptaen-14-yl)benzoic acid.

Molecular Properties

Compound Name4-(2,6,6,9,9,18,18,21,21-nonamethyl-2,13-diazapentacyclo[13.8.0.03,12.05,10.017,22]tricosa-1(23),3(12),4,10,13,15,17(22)-heptaen-14-yl)benzoic acid
PubChem CID10626459
Molecular FormulaC37H44N2O2
Molecular Weight548.77 g/mol
Exact Mass548.34
IUPAC Name4-(2,6,6,9,9,18,18,21,21-nonamethyl-2,13-diazapentacyclo[13.8.0.03,12.05,10.017,22]tricosa-1(23),3(12),4,10,13,15,17(22)-heptaen-14-yl)benzoic acid
SMILESCN1c2cc3c(cc2N=C(c2ccc(C(=O)O)cc2)c2cc4c(cc21)C(C)(C)CCC4(C)C)C(C)(C)CCC3(C)C
InChIInChI=1S/C37H44N2O2/c1-34(2)14-16-36(5,6)27-20-30-24(18-25(27)34)32(22-10-12-23(13-11-22)33(40)41)38-29-19-26-28(21-31(29)39(30)9)37(7,8)17-15-35(26,3)4/h10-13,18-21H,14-17H2,1-9H3,(H,40,41)
InChIKeyZLPRLJSMDSWGCU-UHFFFAOYSA-N
XLogP9.33
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.77
LogP ≤ 59.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(2,6,6,9,9,18,18,21,21-nonamethyl-2,13-diazapentacyclo[13.8.0.03,12.05,10.017,22]tricosa-1(23),3(12),4,10,13,15,17(22)-heptaen-14-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6,6,9,9,18,18,21,21-nonamethyl-2,13-diazapentacyclo[13.8.0.03,12.05,10.017,22]tricosa-1(23),3(12),4,10,13,15,17(22)-heptaen-14-yl)benzoic acid?
The IUPAC name of 4-(2,6,6,9,9,18,18,21,21-nonamethyl-2,13-diazapentacyclo[13.8.0.03,12.05,10.017,22]tricosa-1(23),3(12),4,10,13,15,17(22)-heptaen-14-yl)benzoic acid (CID 10626459) is 4-(2,6,6,9,9,18,18,21,21-nonamethyl-2,13-diazapentacyclo[13.8.0.03,12.05,10.017,22]tricosa-1(23),3(12),4,10,13,15,17(22)-heptaen-14-yl)benzoic acid.
What is the SMILES notation for 4-(2,6,6,9,9,18,18,21,21-nonamethyl-2,13-diazapentacyclo[13.8.0.03,12.05,10.017,22]tricosa-1(23),3(12),4,10,13,15,17(22)-heptaen-14-yl)benzoic acid?
The canonical SMILES for 4-(2,6,6,9,9,18,18,21,21-nonamethyl-2,13-diazapentacyclo[13.8.0.03,12.05,10.017,22]tricosa-1(23),3(12),4,10,13,15,17(22)-heptaen-14-yl)benzoic acid is CN1c2cc3c(cc2N=C(c2ccc(C(=O)O)cc2)c2cc4c(cc21)C(C)(C)CCC4(C)C)C(C)(C)CCC3(C)C.
What is the InChIKey of 4-(2,6,6,9,9,18,18,21,21-nonamethyl-2,13-diazapentacyclo[13.8.0.03,12.05,10.017,22]tricosa-1(23),3(12),4,10,13,15,17(22)-heptaen-14-yl)benzoic acid?
The InChIKey is ZLPRLJSMDSWGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N2O2/c1-34(2)14-16-36(5,6)27-20-30-24(18-25(27)34)32(22-10-12-23(13-11-22)33(40)41)38-29-19-26-28(21-31(29)39(30)9)37(7,8)17-15-35(26,3)4/h10-13,18-21H,14-17H2,1-9H3,(H,40,41).
What are the key properties of 4-(2,6,6,9,9,18,18,21,21-nonamethyl-2,13-diazapentacyclo[13.8.0.03,12.05,10.017,22]tricosa-1(23),3(12),4,10,13,15,17(22)-heptaen-14-yl)benzoic acid?
4-(2,6,6,9,9,18,18,21,21-nonamethyl-2,13-diazapentacyclo[13.8.0.03,12.05,10.017,22]tricosa-1(23),3(12),4,10,13,15,17(22)-heptaen-14-yl)benzoic acid has a molecular weight of 548.77 g/mol, XLogP of 9.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6,6,9,9,18,18,21,21-nonamethyl-2,13-diazapentacyclo[13.8.0.03,12.05,10.017,22]tricosa-1(23),3(12),4,10,13,15,17(22)-heptaen-14-yl)benzoic acid is sourced from PubChem (CID 10626459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).