2-hydroxypropane-1,2,3-tricarboxylic acid;1-[3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]prop-1-ynyl]cyclohexan-1-ol

C27H37NO10 — CID 70163535

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;1-[3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]prop-1-ynyl]cyclohexan-1-ol
SMILESCOc1ccc(CN2CCCC2)cc1OCC#CC1(O)CCCCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C21H29NO3.C6H8O7/c1-24-19-9-8-18(17-22-13-5-6-14-22)16-20(19)25-15-7-12-21(23)10-3-2-4-11-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-9,16,23H,2-6,10-11,13-15,17H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyYIIHXIUIDAJAGA-UHFFFAOYSA-N
MW535.59 g/mol
LogP2.12
Rot. Bonds10

About 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]prop-1-ynyl]cyclohexan-1-ol

2-hydroxypropane-1,2,3-tricarboxylic acid;1-[3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]prop-1-ynyl]cyclohexan-1-ol (PubChem CID 70163535) has the molecular formula C27H37NO10 and a molecular weight of 535.59 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]prop-1-ynyl]cyclohexan-1-ol.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;1-[3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]prop-1-ynyl]cyclohexan-1-ol
PubChem CID70163535
Molecular FormulaC27H37NO10
Molecular Weight535.59 g/mol
Exact Mass535.24
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;1-[3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]prop-1-ynyl]cyclohexan-1-ol
SMILESCOc1ccc(CN2CCCC2)cc1OCC#CC1(O)CCCCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C21H29NO3.C6H8O7/c1-24-19-9-8-18(17-22-13-5-6-14-22)16-20(19)25-15-7-12-21(23)10-3-2-4-11-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-9,16,23H,2-6,10-11,13-15,17H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyYIIHXIUIDAJAGA-UHFFFAOYSA-N
XLogP2.12
TPSA174.06 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.59
LogP ≤ 52.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]prop-1-ynyl]cyclohexan-1-ol?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]prop-1-ynyl]cyclohexan-1-ol (CID 70163535) is 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]prop-1-ynyl]cyclohexan-1-ol.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]prop-1-ynyl]cyclohexan-1-ol?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]prop-1-ynyl]cyclohexan-1-ol is COc1ccc(CN2CCCC2)cc1OCC#CC1(O)CCCCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]prop-1-ynyl]cyclohexan-1-ol?
The InChIKey is YIIHXIUIDAJAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3.C6H8O7/c1-24-19-9-8-18(17-22-13-5-6-14-22)16-20(19)25-15-7-12-21(23)10-3-2-4-11-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-9,16,23H,2-6,10-11,13-15,17H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]prop-1-ynyl]cyclohexan-1-ol?
2-hydroxypropane-1,2,3-tricarboxylic acid;1-[3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]prop-1-ynyl]cyclohexan-1-ol has a molecular weight of 535.59 g/mol, XLogP of 2.12, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]prop-1-ynyl]cyclohexan-1-ol is sourced from PubChem (CID 70163535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).