(1R,2S,5S,10S,14R,15R,23R)-20-(4-chlorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid

C37H49ClN2O2 — CID 56680139

IUPAC(1R,2S,5S,10S,14R,15R,23R)-20-(4-chlorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cnn(-c7ccc(Cl)cc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C37H49ClN2O2/c1-32(2)16-18-37(31(41)42)19-17-35(6)26(27(37)21-32)12-13-29-34(5)20-23-22-39-40(25-10-8-24(38)9-11-25)30(23)33(3,4)28(34)14-15-36(29,35)7/h8-12,22,27-29H,13-21H2,1-7H3,(H,41,42)/t27-,28-,29+,34-,35+,36+,37-/m0/s1
InChIKeyLAFKIIOKFLZMFD-CZBYLUSZSA-N
MW589.26 g/mol
LogP9.43
Rot. Bonds2

About (1R,2S,5S,10S,14R,15R,23R)-20-(4-chlorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid

(1R,2S,5S,10S,14R,15R,23R)-20-(4-chlorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid (PubChem CID 56680139) has the molecular formula C37H49ClN2O2 and a molecular weight of 589.26 g/mol. Its IUPAC name is (1R,2S,5S,10S,14R,15R,23R)-20-(4-chlorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S,10S,14R,15R,23R)-20-(4-chlorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
PubChem CID56680139
Molecular FormulaC37H49ClN2O2
Molecular Weight589.26 g/mol
Exact Mass588.35
IUPAC Name(1R,2S,5S,10S,14R,15R,23R)-20-(4-chlorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cnn(-c7ccc(Cl)cc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C37H49ClN2O2/c1-32(2)16-18-37(31(41)42)19-17-35(6)26(27(37)21-32)12-13-29-34(5)20-23-22-39-40(25-10-8-24(38)9-11-25)30(23)33(3,4)28(34)14-15-36(29,35)7/h8-12,22,27-29H,13-21H2,1-7H3,(H,41,42)/t27-,28-,29+,34-,35+,36+,37-/m0/s1
InChIKeyLAFKIIOKFLZMFD-CZBYLUSZSA-N
XLogP9.43
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.26
LogP ≤ 59.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,5S,10S,14R,15R,23R)-20-(4-chlorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,10S,14R,15R,23R)-20-(4-chlorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid?
The IUPAC name of (1R,2S,5S,10S,14R,15R,23R)-20-(4-chlorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid (CID 56680139) is (1R,2S,5S,10S,14R,15R,23R)-20-(4-chlorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid.
What is the SMILES notation for (1R,2S,5S,10S,14R,15R,23R)-20-(4-chlorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid?
The canonical SMILES for (1R,2S,5S,10S,14R,15R,23R)-20-(4-chlorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cnn(-c7ccc(Cl)cc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (1R,2S,5S,10S,14R,15R,23R)-20-(4-chlorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid?
The InChIKey is LAFKIIOKFLZMFD-CZBYLUSZSA-N. The full InChI is InChI=1S/C37H49ClN2O2/c1-32(2)16-18-37(31(41)42)19-17-35(6)26(27(37)21-32)12-13-29-34(5)20-23-22-39-40(25-10-8-24(38)9-11-25)30(23)33(3,4)28(34)14-15-36(29,35)7/h8-12,22,27-29H,13-21H2,1-7H3,(H,41,42)/t27-,28-,29+,34-,35+,36+,37-/m0/s1.
What are the key properties of (1R,2S,5S,10S,14R,15R,23R)-20-(4-chlorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid?
(1R,2S,5S,10S,14R,15R,23R)-20-(4-chlorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid has a molecular weight of 589.26 g/mol, XLogP of 9.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,10S,14R,15R,23R)-20-(4-chlorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid is sourced from PubChem (CID 56680139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).