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

C27H28N2O6 — CID 10344914

IUPAC(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-7-[2-(hydroxymethyl)-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)c(CO)c1
InChIInChI=1S/C27H28N2O6/c1-14(2)28-22-9-7-19-23(15-4-8-20-21(11-15)35-13-34-20)25(27(31)32)24(26(19)29-22)18-6-5-17(33-3)10-16(18)12-30/h4-11,14,23-25,30H,12-13H2,1-3H3,(H,28,29)(H,31,32)/t23-,24-,25+/m0/s1
InChIKeyFVNKNOUQLKAPJI-CCDWMCETSA-N
MW476.53 g/mol
LogP4.11
Rot. Bonds7

About (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-7-[2-(hydroxymethyl)-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-[2-(hydroxymethyl)-4-methoxyphenyl]-2-(propan-2-ylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid (PubChem CID 10344914) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-7-[2-(hydroxymethyl)-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-[2-(hydroxymethyl)-4-methoxyphenyl]-2-(propan-2-ylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid
PubChem CID10344914
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Name(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-7-[2-(hydroxymethyl)-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)c(CO)c1
InChIInChI=1S/C27H28N2O6/c1-14(2)28-22-9-7-19-23(15-4-8-20-21(11-15)35-13-34-20)25(27(31)32)24(26(19)29-22)18-6-5-17(33-3)10-16(18)12-30/h4-11,14,23-25,30H,12-13H2,1-3H3,(H,28,29)(H,31,32)/t23-,24-,25+/m0/s1
InChIKeyFVNKNOUQLKAPJI-CCDWMCETSA-N
XLogP4.11
TPSA110.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-7-[2-(hydroxymethyl)-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-[2-(hydroxymethyl)-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-[2-(hydroxymethyl)-4-methoxyphenyl]-2-(propan-2-ylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid (CID 10344914) is (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-7-[2-(hydroxymethyl)-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-[2-(hydroxymethyl)-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-[2-(hydroxymethyl)-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)c(CO)c1.
What is the InChIKey of (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-7-[2-(hydroxymethyl)-4-methoxyphenyl]-2-(propan-2-ylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid?
The InChIKey is FVNKNOUQLKAPJI-CCDWMCETSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-14(2)28-22-9-7-19-23(15-4-8-20-21(11-15)35-13-34-20)25(27(31)32)24(26(19)29-22)18-6-5-17(33-3)10-16(18)12-30/h4-11,14,23-25,30H,12-13H2,1-3H3,(H,28,29)(H,31,32)/t23-,24-,25+/m0/s1.
What are the key properties of (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-7-[2-(hydroxymethyl)-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-[2-(hydroxymethyl)-4-methoxyphenyl]-2-(propan-2-ylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid has a molecular weight of 476.53 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-7-[2-(hydroxymethyl)-4-methoxyphenyl]-2-(propan-2-ylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid is sourced from PubChem (CID 10344914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).