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

C37H50ClN3O2 — CID 164616968

IUPAC(1R,2S,5S,10S,14R,15R,23R)-20-[(4-chlorophenyl)methyl]-1,2,8,8,15,22,22-heptamethyl-18,19,20-triazahexacyclo[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)Cc6nnn(Cc7ccc(Cl)cc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C37H50ClN3O2/c1-32(2)16-18-37(31(42)43)19-17-35(6)25(26(37)20-32)12-13-29-34(5)21-27-30(33(3,4)28(34)14-15-36(29,35)7)41(40-39-27)22-23-8-10-24(38)11-9-23/h8-12,26,28-29H,13-22H2,1-7H3,(H,42,43)/t26-,28-,29+,34-,35+,36+,37-/m0/s1
InChIKeyWMFPXSAAFKGDEW-JKSHRDJASA-N
MW604.28 g/mol
LogP8.88
Rot. Bonds3

About (1R,2S,5S,10S,14R,15R,23R)-20-[(4-chlorophenyl)methyl]-1,2,8,8,15,22,22-heptamethyl-18,19,20-triazahexacyclo[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)methyl]-1,2,8,8,15,22,22-heptamethyl-18,19,20-triazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid (PubChem CID 164616968) has the molecular formula C37H50ClN3O2 and a molecular weight of 604.28 g/mol. Its IUPAC name is (1R,2S,5S,10S,14R,15R,23R)-20-[(4-chlorophenyl)methyl]-1,2,8,8,15,22,22-heptamethyl-18,19,20-triazahexacyclo[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)methyl]-1,2,8,8,15,22,22-heptamethyl-18,19,20-triazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
PubChem CID164616968
Molecular FormulaC37H50ClN3O2
Molecular Weight604.28 g/mol
Exact Mass603.36
IUPAC Name(1R,2S,5S,10S,14R,15R,23R)-20-[(4-chlorophenyl)methyl]-1,2,8,8,15,22,22-heptamethyl-18,19,20-triazahexacyclo[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)Cc6nnn(Cc7ccc(Cl)cc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C37H50ClN3O2/c1-32(2)16-18-37(31(42)43)19-17-35(6)25(26(37)20-32)12-13-29-34(5)21-27-30(33(3,4)28(34)14-15-36(29,35)7)41(40-39-27)22-23-8-10-24(38)11-9-23/h8-12,26,28-29H,13-22H2,1-7H3,(H,42,43)/t26-,28-,29+,34-,35+,36+,37-/m0/s1
InChIKeyWMFPXSAAFKGDEW-JKSHRDJASA-N
XLogP8.88
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.28
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,10S,14R,15R,23R)-20-[(4-chlorophenyl)methyl]-1,2,8,8,15,22,22-heptamethyl-18,19,20-triazahexacyclo[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)methyl]-1,2,8,8,15,22,22-heptamethyl-18,19,20-triazahexacyclo[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)methyl]-1,2,8,8,15,22,22-heptamethyl-18,19,20-triazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid (CID 164616968) is (1R,2S,5S,10S,14R,15R,23R)-20-[(4-chlorophenyl)methyl]-1,2,8,8,15,22,22-heptamethyl-18,19,20-triazahexacyclo[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)methyl]-1,2,8,8,15,22,22-heptamethyl-18,19,20-triazahexacyclo[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)methyl]-1,2,8,8,15,22,22-heptamethyl-18,19,20-triazahexacyclo[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)Cc6nnn(Cc7ccc(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)methyl]-1,2,8,8,15,22,22-heptamethyl-18,19,20-triazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid?
The InChIKey is WMFPXSAAFKGDEW-JKSHRDJASA-N. The full InChI is InChI=1S/C37H50ClN3O2/c1-32(2)16-18-37(31(42)43)19-17-35(6)25(26(37)20-32)12-13-29-34(5)21-27-30(33(3,4)28(34)14-15-36(29,35)7)41(40-39-27)22-23-8-10-24(38)11-9-23/h8-12,26,28-29H,13-22H2,1-7H3,(H,42,43)/t26-,28-,29+,34-,35+,36+,37-/m0/s1.
What are the key properties of (1R,2S,5S,10S,14R,15R,23R)-20-[(4-chlorophenyl)methyl]-1,2,8,8,15,22,22-heptamethyl-18,19,20-triazahexacyclo[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)methyl]-1,2,8,8,15,22,22-heptamethyl-18,19,20-triazahexacyclo[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 604.28 g/mol, XLogP of 8.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,10S,14R,15R,23R)-20-[(4-chlorophenyl)methyl]-1,2,8,8,15,22,22-heptamethyl-18,19,20-triazahexacyclo[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 164616968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).