4-[4-(6-cyano-3-pyridinyl)carbazol-9-yl]-2-(oxan-4-ylamino)benzoic acid

C30H24N4O3 — CID 67308120

IUPAC4-[4-(6-cyano-3-pyridinyl)carbazol-9-yl]-2-(oxan-4-ylamino)benzoic acid
SMILESN#Cc1ccc(-c2cccc3c2c2ccccc2n3-c2ccc(C(=O)O)c(NC3CCOCC3)c2)cn1
InChIInChI=1S/C30H24N4O3/c31-17-21-9-8-19(18-32-21)23-5-3-7-28-29(23)25-4-1-2-6-27(25)34(28)22-10-11-24(30(35)36)26(16-22)33-20-12-14-37-15-13-20/h1-11,16,18,20,33H,12-15H2,(H,35,36)
InChIKeySSXBUIUGBFYYKB-UHFFFAOYSA-N
MW488.55 g/mol
LogP6.01
Rot. Bonds5

About 4-[4-(6-cyano-3-pyridinyl)carbazol-9-yl]-2-(oxan-4-ylamino)benzoic acid

4-[4-(6-cyano-3-pyridinyl)carbazol-9-yl]-2-(oxan-4-ylamino)benzoic acid (PubChem CID 67308120) has the molecular formula C30H24N4O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is 4-[4-(6-cyano-3-pyridinyl)carbazol-9-yl]-2-(oxan-4-ylamino)benzoic acid.

Molecular Properties

Compound Name4-[4-(6-cyano-3-pyridinyl)carbazol-9-yl]-2-(oxan-4-ylamino)benzoic acid
PubChem CID67308120
Molecular FormulaC30H24N4O3
Molecular Weight488.55 g/mol
Exact Mass488.18
IUPAC Name4-[4-(6-cyano-3-pyridinyl)carbazol-9-yl]-2-(oxan-4-ylamino)benzoic acid
SMILESN#Cc1ccc(-c2cccc3c2c2ccccc2n3-c2ccc(C(=O)O)c(NC3CCOCC3)c2)cn1
InChIInChI=1S/C30H24N4O3/c31-17-21-9-8-19(18-32-21)23-5-3-7-28-29(23)25-4-1-2-6-27(25)34(28)22-10-11-24(30(35)36)26(16-22)33-20-12-14-37-15-13-20/h1-11,16,18,20,33H,12-15H2,(H,35,36)
InChIKeySSXBUIUGBFYYKB-UHFFFAOYSA-N
XLogP6.01
TPSA100.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-cyano-3-pyridinyl)carbazol-9-yl]-2-(oxan-4-ylamino)benzoic acid?
The IUPAC name of 4-[4-(6-cyano-3-pyridinyl)carbazol-9-yl]-2-(oxan-4-ylamino)benzoic acid (CID 67308120) is 4-[4-(6-cyano-3-pyridinyl)carbazol-9-yl]-2-(oxan-4-ylamino)benzoic acid.
What is the SMILES notation for 4-[4-(6-cyano-3-pyridinyl)carbazol-9-yl]-2-(oxan-4-ylamino)benzoic acid?
The canonical SMILES for 4-[4-(6-cyano-3-pyridinyl)carbazol-9-yl]-2-(oxan-4-ylamino)benzoic acid is N#Cc1ccc(-c2cccc3c2c2ccccc2n3-c2ccc(C(=O)O)c(NC3CCOCC3)c2)cn1.
What is the InChIKey of 4-[4-(6-cyano-3-pyridinyl)carbazol-9-yl]-2-(oxan-4-ylamino)benzoic acid?
The InChIKey is SSXBUIUGBFYYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O3/c31-17-21-9-8-19(18-32-21)23-5-3-7-28-29(23)25-4-1-2-6-27(25)34(28)22-10-11-24(30(35)36)26(16-22)33-20-12-14-37-15-13-20/h1-11,16,18,20,33H,12-15H2,(H,35,36).
What are the key properties of 4-[4-(6-cyano-3-pyridinyl)carbazol-9-yl]-2-(oxan-4-ylamino)benzoic acid?
4-[4-(6-cyano-3-pyridinyl)carbazol-9-yl]-2-(oxan-4-ylamino)benzoic acid has a molecular weight of 488.55 g/mol, XLogP of 6.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-cyano-3-pyridinyl)carbazol-9-yl]-2-(oxan-4-ylamino)benzoic acid is sourced from PubChem (CID 67308120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).