(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-(propan-2-ylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid

C26H26N2O5 — CID 10366278

IUPAC(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-(propan-2-ylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid
SMILESCOc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1
InChIInChI=1S/C26H26N2O5/c1-14(2)27-21-11-9-18-22(16-6-10-19-20(12-16)33-13-32-19)24(26(29)30)23(25(18)28-21)15-4-7-17(31-3)8-5-15/h4-12,14,22-24H,13H2,1-3H3,(H,27,28)(H,29,30)/t22-,23-,24+/m0/s1
InChIKeyWQULYHKGCLHTBZ-KMDXXIMOSA-N
MW446.50 g/mol
LogP4.62
Rot. Bonds6

About (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-(propan-2-ylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid

(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-(propan-2-ylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid (PubChem CID 10366278) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-(propan-2-ylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-(propan-2-ylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid
PubChem CID10366278
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-(propan-2-ylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid
SMILESCOc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1
InChIInChI=1S/C26H26N2O5/c1-14(2)27-21-11-9-18-22(16-6-10-19-20(12-16)33-13-32-19)24(26(29)30)23(25(18)28-21)15-4-7-17(31-3)8-5-15/h4-12,14,22-24H,13H2,1-3H3,(H,27,28)(H,29,30)/t22-,23-,24+/m0/s1
InChIKeyWQULYHKGCLHTBZ-KMDXXIMOSA-N
XLogP4.62
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-(propan-2-ylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-(propan-2-ylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid?
The IUPAC name of (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-(propan-2-ylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid (CID 10366278) is (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-(propan-2-ylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid.
What is the SMILES notation for (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-(propan-2-ylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid?
The canonical SMILES for (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-(propan-2-ylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid is COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1.
What is the InChIKey of (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-(propan-2-ylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid?
The InChIKey is WQULYHKGCLHTBZ-KMDXXIMOSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-14(2)27-21-11-9-18-22(16-6-10-19-20(12-16)33-13-32-19)24(26(29)30)23(25(18)28-21)15-4-7-17(31-3)8-5-15/h4-12,14,22-24H,13H2,1-3H3,(H,27,28)(H,29,30)/t22-,23-,24+/m0/s1.
What are the key properties of (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-(propan-2-ylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid?
(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-(propan-2-ylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid has a molecular weight of 446.50 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-(propan-2-ylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid is sourced from PubChem (CID 10366278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).