2-hydroxypropane-1,2,3-tricarboxylic acid;3-propan-2-yloxy-N-(pyridin-2-ylmethyl)-N-(quinolin-6-ylmethyl)propan-1-amine

C28H35N3O8 — CID 171670989

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;3-propan-2-yloxy-N-(pyridin-2-ylmethyl)-N-(quinolin-6-ylmethyl)propan-1-amine
SMILESCC(C)OCCCN(Cc1ccc2ncccc2c1)Cc1ccccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H27N3O.C6H8O7/c1-18(2)26-14-6-13-25(17-21-8-3-4-11-23-21)16-19-9-10-22-20(15-19)7-5-12-24-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,7-12,15,18H,6,13-14,16-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyPLYLLQUCRBDOLZ-UHFFFAOYSA-N
MW541.60 g/mol
LogP3.20
Rot. Bonds14

About 2-hydroxypropane-1,2,3-tricarboxylic acid;3-propan-2-yloxy-N-(pyridin-2-ylmethyl)-N-(quinolin-6-ylmethyl)propan-1-amine

2-hydroxypropane-1,2,3-tricarboxylic acid;3-propan-2-yloxy-N-(pyridin-2-ylmethyl)-N-(quinolin-6-ylmethyl)propan-1-amine (PubChem CID 171670989) has the molecular formula C28H35N3O8 and a molecular weight of 541.60 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;3-propan-2-yloxy-N-(pyridin-2-ylmethyl)-N-(quinolin-6-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;3-propan-2-yloxy-N-(pyridin-2-ylmethyl)-N-(quinolin-6-ylmethyl)propan-1-amine
PubChem CID171670989
Molecular FormulaC28H35N3O8
Molecular Weight541.60 g/mol
Exact Mass541.24
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;3-propan-2-yloxy-N-(pyridin-2-ylmethyl)-N-(quinolin-6-ylmethyl)propan-1-amine
SMILESCC(C)OCCCN(Cc1ccc2ncccc2c1)Cc1ccccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H27N3O.C6H8O7/c1-18(2)26-14-6-13-25(17-21-8-3-4-11-23-21)16-19-9-10-22-20(15-19)7-5-12-24-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,7-12,15,18H,6,13-14,16-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyPLYLLQUCRBDOLZ-UHFFFAOYSA-N
XLogP3.20
TPSA170.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.60
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;3-propan-2-yloxy-N-(pyridin-2-ylmethyl)-N-(quinolin-6-ylmethyl)propan-1-amine?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;3-propan-2-yloxy-N-(pyridin-2-ylmethyl)-N-(quinolin-6-ylmethyl)propan-1-amine (CID 171670989) is 2-hydroxypropane-1,2,3-tricarboxylic acid;3-propan-2-yloxy-N-(pyridin-2-ylmethyl)-N-(quinolin-6-ylmethyl)propan-1-amine.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;3-propan-2-yloxy-N-(pyridin-2-ylmethyl)-N-(quinolin-6-ylmethyl)propan-1-amine?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;3-propan-2-yloxy-N-(pyridin-2-ylmethyl)-N-(quinolin-6-ylmethyl)propan-1-amine is CC(C)OCCCN(Cc1ccc2ncccc2c1)Cc1ccccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;3-propan-2-yloxy-N-(pyridin-2-ylmethyl)-N-(quinolin-6-ylmethyl)propan-1-amine?
The InChIKey is PLYLLQUCRBDOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O.C6H8O7/c1-18(2)26-14-6-13-25(17-21-8-3-4-11-23-21)16-19-9-10-22-20(15-19)7-5-12-24-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,7-12,15,18H,6,13-14,16-17H2,1-2H3;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;3-propan-2-yloxy-N-(pyridin-2-ylmethyl)-N-(quinolin-6-ylmethyl)propan-1-amine?
2-hydroxypropane-1,2,3-tricarboxylic acid;3-propan-2-yloxy-N-(pyridin-2-ylmethyl)-N-(quinolin-6-ylmethyl)propan-1-amine has a molecular weight of 541.60 g/mol, XLogP of 3.20, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;3-propan-2-yloxy-N-(pyridin-2-ylmethyl)-N-(quinolin-6-ylmethyl)propan-1-amine is sourced from PubChem (CID 171670989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).