16-(dicyclohexylmethyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid

C36H33NO4 — CID 11272726

IUPAC16-(dicyclohexylmethyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid
SMILESO=C(O)c1ccc2c3ccc4c5c(ccc(c6cccc1c62)c53)C(=O)N(C(C1CCCCC1)C1CCCCC1)C4=O
InChIInChI=1S/C36H33NO4/c38-34-28-18-15-25-22-12-7-13-23-27(36(40)41)17-14-24(30(22)23)26-16-19-29(32(28)31(25)26)35(39)37(34)33(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h7,12-21,33H,1-6,8-11H2,(H,40,41)
InChIKeyGQRHAZNCSSEOBI-UHFFFAOYSA-N
MW543.66 g/mol
LogP8.56
Rot. Bonds4

About 16-(dicyclohexylmethyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid

16-(dicyclohexylmethyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid (PubChem CID 11272726) has the molecular formula C36H33NO4 and a molecular weight of 543.66 g/mol. Its IUPAC name is 16-(dicyclohexylmethyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid.

Molecular Properties

Compound Name16-(dicyclohexylmethyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid
PubChem CID11272726
Molecular FormulaC36H33NO4
Molecular Weight543.66 g/mol
Exact Mass543.24
IUPAC Name16-(dicyclohexylmethyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid
SMILESO=C(O)c1ccc2c3ccc4c5c(ccc(c6cccc1c62)c53)C(=O)N(C(C1CCCCC1)C1CCCCC1)C4=O
InChIInChI=1S/C36H33NO4/c38-34-28-18-15-25-22-12-7-13-23-27(36(40)41)17-14-24(30(22)23)26-16-19-29(32(28)31(25)26)35(39)37(34)33(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h7,12-21,33H,1-6,8-11H2,(H,40,41)
InChIKeyGQRHAZNCSSEOBI-UHFFFAOYSA-N
XLogP8.56
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16-(dicyclohexylmethyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(dicyclohexylmethyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid?
The IUPAC name of 16-(dicyclohexylmethyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid (CID 11272726) is 16-(dicyclohexylmethyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid.
What is the SMILES notation for 16-(dicyclohexylmethyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid?
The canonical SMILES for 16-(dicyclohexylmethyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid is O=C(O)c1ccc2c3ccc4c5c(ccc(c6cccc1c62)c53)C(=O)N(C(C1CCCCC1)C1CCCCC1)C4=O.
What is the InChIKey of 16-(dicyclohexylmethyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid?
The InChIKey is GQRHAZNCSSEOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33NO4/c38-34-28-18-15-25-22-12-7-13-23-27(36(40)41)17-14-24(30(22)23)26-16-19-29(32(28)31(25)26)35(39)37(34)33(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h7,12-21,33H,1-6,8-11H2,(H,40,41).
What are the key properties of 16-(dicyclohexylmethyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid?
16-(dicyclohexylmethyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid has a molecular weight of 543.66 g/mol, XLogP of 8.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(dicyclohexylmethyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid is sourced from PubChem (CID 11272726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).