4-(2,6,6,9,9-pentamethyl-2,13-diazapentacyclo[13.8.0.03,12.05,10.016,21]tricosa-1(15),3(12),4,10,13,16,18,20,22-nonaen-14-yl)benzoic acid

C33H32N2O2 — CID 10368240

IUPAC4-(2,6,6,9,9-pentamethyl-2,13-diazapentacyclo[13.8.0.03,12.05,10.016,21]tricosa-1(15),3(12),4,10,13,16,18,20,22-nonaen-14-yl)benzoic acid
SMILESCN1c2cc3c(cc2N=C(c2ccc(C(=O)O)cc2)c2c1ccc1ccccc21)C(C)(C)CCC3(C)C
InChIInChI=1S/C33H32N2O2/c1-32(2)16-17-33(3,4)25-19-28-26(18-24(25)32)34-30(21-10-12-22(13-11-21)31(36)37)29-23-9-7-6-8-20(23)14-15-27(29)35(28)5/h6-15,18-19H,16-17H2,1-5H3,(H,36,37)
InChIKeySPLXFOKURUEFKS-UHFFFAOYSA-N
MW488.63 g/mol
LogP8.14
Rot. Bonds2

About 4-(2,6,6,9,9-pentamethyl-2,13-diazapentacyclo[13.8.0.03,12.05,10.016,21]tricosa-1(15),3(12),4,10,13,16,18,20,22-nonaen-14-yl)benzoic acid

4-(2,6,6,9,9-pentamethyl-2,13-diazapentacyclo[13.8.0.03,12.05,10.016,21]tricosa-1(15),3(12),4,10,13,16,18,20,22-nonaen-14-yl)benzoic acid (PubChem CID 10368240) has the molecular formula C33H32N2O2 and a molecular weight of 488.63 g/mol. Its IUPAC name is 4-(2,6,6,9,9-pentamethyl-2,13-diazapentacyclo[13.8.0.03,12.05,10.016,21]tricosa-1(15),3(12),4,10,13,16,18,20,22-nonaen-14-yl)benzoic acid.

Molecular Properties

Compound Name4-(2,6,6,9,9-pentamethyl-2,13-diazapentacyclo[13.8.0.03,12.05,10.016,21]tricosa-1(15),3(12),4,10,13,16,18,20,22-nonaen-14-yl)benzoic acid
PubChem CID10368240
Molecular FormulaC33H32N2O2
Molecular Weight488.63 g/mol
Exact Mass488.25
IUPAC Name4-(2,6,6,9,9-pentamethyl-2,13-diazapentacyclo[13.8.0.03,12.05,10.016,21]tricosa-1(15),3(12),4,10,13,16,18,20,22-nonaen-14-yl)benzoic acid
SMILESCN1c2cc3c(cc2N=C(c2ccc(C(=O)O)cc2)c2c1ccc1ccccc21)C(C)(C)CCC3(C)C
InChIInChI=1S/C33H32N2O2/c1-32(2)16-17-33(3,4)25-19-28-26(18-24(25)32)34-30(21-10-12-22(13-11-21)31(36)37)29-23-9-7-6-8-20(23)14-15-27(29)35(28)5/h6-15,18-19H,16-17H2,1-5H3,(H,36,37)
InChIKeySPLXFOKURUEFKS-UHFFFAOYSA-N
XLogP8.14
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(2,6,6,9,9-pentamethyl-2,13-diazapentacyclo[13.8.0.03,12.05,10.016,21]tricosa-1(15),3(12),4,10,13,16,18,20,22-nonaen-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-pentamethyl-2,13-diazapentacyclo[13.8.0.03,12.05,10.016,21]tricosa-1(15),3(12),4,10,13,16,18,20,22-nonaen-14-yl)benzoic acid?
The IUPAC name of 4-(2,6,6,9,9-pentamethyl-2,13-diazapentacyclo[13.8.0.03,12.05,10.016,21]tricosa-1(15),3(12),4,10,13,16,18,20,22-nonaen-14-yl)benzoic acid (CID 10368240) is 4-(2,6,6,9,9-pentamethyl-2,13-diazapentacyclo[13.8.0.03,12.05,10.016,21]tricosa-1(15),3(12),4,10,13,16,18,20,22-nonaen-14-yl)benzoic acid.
What is the SMILES notation for 4-(2,6,6,9,9-pentamethyl-2,13-diazapentacyclo[13.8.0.03,12.05,10.016,21]tricosa-1(15),3(12),4,10,13,16,18,20,22-nonaen-14-yl)benzoic acid?
The canonical SMILES for 4-(2,6,6,9,9-pentamethyl-2,13-diazapentacyclo[13.8.0.03,12.05,10.016,21]tricosa-1(15),3(12),4,10,13,16,18,20,22-nonaen-14-yl)benzoic acid is CN1c2cc3c(cc2N=C(c2ccc(C(=O)O)cc2)c2c1ccc1ccccc21)C(C)(C)CCC3(C)C.
What is the InChIKey of 4-(2,6,6,9,9-pentamethyl-2,13-diazapentacyclo[13.8.0.03,12.05,10.016,21]tricosa-1(15),3(12),4,10,13,16,18,20,22-nonaen-14-yl)benzoic acid?
The InChIKey is SPLXFOKURUEFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O2/c1-32(2)16-17-33(3,4)25-19-28-26(18-24(25)32)34-30(21-10-12-22(13-11-21)31(36)37)29-23-9-7-6-8-20(23)14-15-27(29)35(28)5/h6-15,18-19H,16-17H2,1-5H3,(H,36,37).
What are the key properties of 4-(2,6,6,9,9-pentamethyl-2,13-diazapentacyclo[13.8.0.03,12.05,10.016,21]tricosa-1(15),3(12),4,10,13,16,18,20,22-nonaen-14-yl)benzoic acid?
4-(2,6,6,9,9-pentamethyl-2,13-diazapentacyclo[13.8.0.03,12.05,10.016,21]tricosa-1(15),3(12),4,10,13,16,18,20,22-nonaen-14-yl)benzoic acid has a molecular weight of 488.63 g/mol, XLogP of 8.14, 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-pentamethyl-2,13-diazapentacyclo[13.8.0.03,12.05,10.016,21]tricosa-1(15),3(12),4,10,13,16,18,20,22-nonaen-14-yl)benzoic acid is sourced from PubChem (CID 10368240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).