4-amino-4-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid

C22H25N3O3 — CID 71140409

IUPAC4-amino-4-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid
SMILESNC(CCC(=O)O)C1c2ccccc2N(C(=O)c2cccnc2)C2CCCC12
InChIInChI=1S/C22H25N3O3/c23-17(10-11-20(26)27)21-15-6-1-2-8-18(15)25(19-9-3-7-16(19)21)22(28)14-5-4-12-24-13-14/h1-2,4-6,8,12-13,16-17,19,21H,3,7,9-11,23H2,(H,26,27)
InChIKeyZRTAKLZFYIPZSV-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.19
Rot. Bonds5

About 4-amino-4-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid

4-amino-4-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid (PubChem CID 71140409) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 4-amino-4-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid
PubChem CID71140409
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name4-amino-4-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid
SMILESNC(CCC(=O)O)C1c2ccccc2N(C(=O)c2cccnc2)C2CCCC12
InChIInChI=1S/C22H25N3O3/c23-17(10-11-20(26)27)21-15-6-1-2-8-18(15)25(19-9-3-7-16(19)21)22(28)14-5-4-12-24-13-14/h1-2,4-6,8,12-13,16-17,19,21H,3,7,9-11,23H2,(H,26,27)
InChIKeyZRTAKLZFYIPZSV-UHFFFAOYSA-N
XLogP3.19
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid?
The IUPAC name of 4-amino-4-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid (CID 71140409) is 4-amino-4-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid.
What is the SMILES notation for 4-amino-4-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid?
The canonical SMILES for 4-amino-4-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid is NC(CCC(=O)O)C1c2ccccc2N(C(=O)c2cccnc2)C2CCCC12.
What is the InChIKey of 4-amino-4-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid?
The InChIKey is ZRTAKLZFYIPZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c23-17(10-11-20(26)27)21-15-6-1-2-8-18(15)25(19-9-3-7-16(19)21)22(28)14-5-4-12-24-13-14/h1-2,4-6,8,12-13,16-17,19,21H,3,7,9-11,23H2,(H,26,27).
What are the key properties of 4-amino-4-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid?
4-amino-4-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid has a molecular weight of 379.46 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid is sourced from PubChem (CID 71140409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).