2-[[(2R)-1-[3-hydroxy-3-(methylamino)propyl]-2-(2-methoxyacetyl)oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid

C22H31NO7 — CID 145213110

IUPAC2-[[(2R)-1-[3-hydroxy-3-(methylamino)propyl]-2-(2-methoxyacetyl)oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
SMILESCNC(O)CCC1C2Cc3cccc(OCC(=O)O)c3CC2C[C@H]1OC(=O)COC
InChIInChI=1S/C22H31NO7/c1-23-20(24)7-6-15-16-8-13-4-3-5-18(29-11-21(25)26)17(13)9-14(16)10-19(15)30-22(27)12-28-2/h3-5,14-16,19-20,23-24H,6-12H2,1-2H3,(H,25,26)/t14?,15?,16?,19-,20?/m1/s1
InChIKeyQZDZMMVQDNLVDO-JCFBCRGFSA-N
MW421.49 g/mol
LogP1.38
Rot. Bonds10

About 2-[[(2R)-1-[3-hydroxy-3-(methylamino)propyl]-2-(2-methoxyacetyl)oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid

2-[[(2R)-1-[3-hydroxy-3-(methylamino)propyl]-2-(2-methoxyacetyl)oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (PubChem CID 145213110) has the molecular formula C22H31NO7 and a molecular weight of 421.49 g/mol. Its IUPAC name is 2-[[(2R)-1-[3-hydroxy-3-(methylamino)propyl]-2-(2-methoxyacetyl)oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(2R)-1-[3-hydroxy-3-(methylamino)propyl]-2-(2-methoxyacetyl)oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
PubChem CID145213110
Molecular FormulaC22H31NO7
Molecular Weight421.49 g/mol
Exact Mass421.21
IUPAC Name2-[[(2R)-1-[3-hydroxy-3-(methylamino)propyl]-2-(2-methoxyacetyl)oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
SMILESCNC(O)CCC1C2Cc3cccc(OCC(=O)O)c3CC2C[C@H]1OC(=O)COC
InChIInChI=1S/C22H31NO7/c1-23-20(24)7-6-15-16-8-13-4-3-5-18(29-11-21(25)26)17(13)9-14(16)10-19(15)30-22(27)12-28-2/h3-5,14-16,19-20,23-24H,6-12H2,1-2H3,(H,25,26)/t14?,15?,16?,19-,20?/m1/s1
InChIKeyQZDZMMVQDNLVDO-JCFBCRGFSA-N
XLogP1.38
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-[3-hydroxy-3-(methylamino)propyl]-2-(2-methoxyacetyl)oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?
The IUPAC name of 2-[[(2R)-1-[3-hydroxy-3-(methylamino)propyl]-2-(2-methoxyacetyl)oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (CID 145213110) is 2-[[(2R)-1-[3-hydroxy-3-(methylamino)propyl]-2-(2-methoxyacetyl)oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(2R)-1-[3-hydroxy-3-(methylamino)propyl]-2-(2-methoxyacetyl)oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(2R)-1-[3-hydroxy-3-(methylamino)propyl]-2-(2-methoxyacetyl)oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is CNC(O)CCC1C2Cc3cccc(OCC(=O)O)c3CC2C[C@H]1OC(=O)COC.
What is the InChIKey of 2-[[(2R)-1-[3-hydroxy-3-(methylamino)propyl]-2-(2-methoxyacetyl)oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?
The InChIKey is QZDZMMVQDNLVDO-JCFBCRGFSA-N. The full InChI is InChI=1S/C22H31NO7/c1-23-20(24)7-6-15-16-8-13-4-3-5-18(29-11-21(25)26)17(13)9-14(16)10-19(15)30-22(27)12-28-2/h3-5,14-16,19-20,23-24H,6-12H2,1-2H3,(H,25,26)/t14?,15?,16?,19-,20?/m1/s1.
What are the key properties of 2-[[(2R)-1-[3-hydroxy-3-(methylamino)propyl]-2-(2-methoxyacetyl)oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?
2-[[(2R)-1-[3-hydroxy-3-(methylamino)propyl]-2-(2-methoxyacetyl)oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid has a molecular weight of 421.49 g/mol, XLogP of 1.38, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-[3-hydroxy-3-(methylamino)propyl]-2-(2-methoxyacetyl)oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is sourced from PubChem (CID 145213110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).