(1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-20-(pyridine-3-carbonyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid

C37H49N3O3 — CID 45482898

IUPAC(1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-20-(pyridine-3-carbonyl)-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(C(=O)c7cccnc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C37H49N3O3/c1-32(2)14-16-37(31(42)43)17-15-35(6)25(26(37)20-32)10-11-28-34(5)19-24-22-39-40(30(41)23-9-8-18-38-21-23)29(24)33(3,4)27(34)12-13-36(28,35)7/h8-10,18,21-22,26-28H,11-17,19-20H2,1-7H3,(H,42,43)/t26-,27-,28+,34-,35+,36+,37-/m0/s1
InChIKeyCABWGACLNJMSQM-BXEYLZRDSA-N
MW583.82 g/mol
LogP7.87
Rot. Bonds2

About (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-20-(pyridine-3-carbonyl)-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)-1,2,8,8,15,22,22-heptamethyl-20-(pyridine-3-carbonyl)-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 45482898) has the molecular formula C37H49N3O3 and a molecular weight of 583.82 g/mol. Its IUPAC name is (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-20-(pyridine-3-carbonyl)-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)-1,2,8,8,15,22,22-heptamethyl-20-(pyridine-3-carbonyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
PubChem CID45482898
Molecular FormulaC37H49N3O3
Molecular Weight583.82 g/mol
Exact Mass583.38
IUPAC Name(1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-20-(pyridine-3-carbonyl)-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(C(=O)c7cccnc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C37H49N3O3/c1-32(2)14-16-37(31(42)43)17-15-35(6)25(26(37)20-32)10-11-28-34(5)19-24-22-39-40(30(41)23-9-8-18-38-21-23)29(24)33(3,4)27(34)12-13-36(28,35)7/h8-10,18,21-22,26-28H,11-17,19-20H2,1-7H3,(H,42,43)/t26-,27-,28+,34-,35+,36+,37-/m0/s1
InChIKeyCABWGACLNJMSQM-BXEYLZRDSA-N
XLogP7.87
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.82
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-20-(pyridine-3-carbonyl)-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)-1,2,8,8,15,22,22-heptamethyl-20-(pyridine-3-carbonyl)-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)-1,2,8,8,15,22,22-heptamethyl-20-(pyridine-3-carbonyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid (CID 45482898) is (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-20-(pyridine-3-carbonyl)-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)-1,2,8,8,15,22,22-heptamethyl-20-(pyridine-3-carbonyl)-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)-1,2,8,8,15,22,22-heptamethyl-20-(pyridine-3-carbonyl)-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(C(=O)c7cccnc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-20-(pyridine-3-carbonyl)-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 CABWGACLNJMSQM-BXEYLZRDSA-N. The full InChI is InChI=1S/C37H49N3O3/c1-32(2)14-16-37(31(42)43)17-15-35(6)25(26(37)20-32)10-11-28-34(5)19-24-22-39-40(30(41)23-9-8-18-38-21-23)29(24)33(3,4)27(34)12-13-36(28,35)7/h8-10,18,21-22,26-28H,11-17,19-20H2,1-7H3,(H,42,43)/t26-,27-,28+,34-,35+,36+,37-/m0/s1.
What are the key properties of (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-20-(pyridine-3-carbonyl)-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)-1,2,8,8,15,22,22-heptamethyl-20-(pyridine-3-carbonyl)-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 583.82 g/mol, XLogP of 7.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-20-(pyridine-3-carbonyl)-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 45482898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).