4-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylic acid

C26H29N3O4 — CID 58994942

IUPAC4-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylic acid
SMILESCC1(C)CC=C(c2cc(C3(C(=O)O)CCOCC3)ccc2NC(=O)c2cc(C#N)c[nH]2)CC1
InChIInChI=1S/C26H29N3O4/c1-25(2)7-5-18(6-8-25)20-14-19(26(24(31)32)9-11-33-12-10-26)3-4-21(20)29-23(30)22-13-17(15-27)16-28-22/h3-5,13-14,16,28H,6-12H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyCJLKFMALHYRHBJ-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.86
Rot. Bonds5

About 4-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylic acid

4-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylic acid (PubChem CID 58994942) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 4-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylic acid
PubChem CID58994942
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name4-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylic acid
SMILESCC1(C)CC=C(c2cc(C3(C(=O)O)CCOCC3)ccc2NC(=O)c2cc(C#N)c[nH]2)CC1
InChIInChI=1S/C26H29N3O4/c1-25(2)7-5-18(6-8-25)20-14-19(26(24(31)32)9-11-33-12-10-26)3-4-21(20)29-23(30)22-13-17(15-27)16-28-22/h3-5,13-14,16,28H,6-12H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyCJLKFMALHYRHBJ-UHFFFAOYSA-N
XLogP4.86
TPSA115.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylic acid (CID 58994942) is 4-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylic acid is CC1(C)CC=C(c2cc(C3(C(=O)O)CCOCC3)ccc2NC(=O)c2cc(C#N)c[nH]2)CC1.
What is the InChIKey of 4-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylic acid?
The InChIKey is CJLKFMALHYRHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-25(2)7-5-18(6-8-25)20-14-19(26(24(31)32)9-11-33-12-10-26)3-4-21(20)29-23(30)22-13-17(15-27)16-28-22/h3-5,13-14,16,28H,6-12H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 4-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylic acid?
4-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylic acid has a molecular weight of 447.54 g/mol, XLogP of 4.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylic acid is sourced from PubChem (CID 58994942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).