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

C22H25N3O3 — CID 71140406

IUPAC2-amino-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid
SMILESCCC(N)(C(=O)O)C1c2ccccc2N(C(=O)c2cccnc2)C2CCCC21
InChIInChI=1S/C22H25N3O3/c1-2-22(23,21(27)28)19-15-8-3-4-10-17(15)25(18-11-5-9-16(18)19)20(26)14-7-6-12-24-13-14/h3-4,6-8,10,12-13,16,18-19H,2,5,9,11,23H2,1H3,(H,27,28)
InChIKeyWJZLUIQWFCSDKC-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.19
Rot. Bonds4

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

2-amino-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid (PubChem CID 71140406) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-amino-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid.

Molecular Properties

Compound Name2-amino-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid
PubChem CID71140406
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name2-amino-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid
SMILESCCC(N)(C(=O)O)C1c2ccccc2N(C(=O)c2cccnc2)C2CCCC21
InChIInChI=1S/C22H25N3O3/c1-2-22(23,21(27)28)19-15-8-3-4-10-17(15)25(18-11-5-9-16(18)19)20(26)14-7-6-12-24-13-14/h3-4,6-8,10,12-13,16,18-19H,2,5,9,11,23H2,1H3,(H,27,28)
InChIKeyWJZLUIQWFCSDKC-UHFFFAOYSA-N
XLogP3.19
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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 2-amino-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid?
The IUPAC name of 2-amino-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid (CID 71140406) is 2-amino-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid.
What is the SMILES notation for 2-amino-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid?
The canonical SMILES for 2-amino-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid is CCC(N)(C(=O)O)C1c2ccccc2N(C(=O)c2cccnc2)C2CCCC21.
What is the InChIKey of 2-amino-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid?
The InChIKey is WJZLUIQWFCSDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-2-22(23,21(27)28)19-15-8-3-4-10-17(15)25(18-11-5-9-16(18)19)20(26)14-7-6-12-24-13-14/h3-4,6-8,10,12-13,16,18-19H,2,5,9,11,23H2,1H3,(H,27,28).
What are the key properties of 2-amino-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid?
2-amino-2-[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, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]butanoic acid is sourced from PubChem (CID 71140406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).