5-[(1R)-2-[[2-(hexoxymethyl)-1,3-dihydroinden-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

C27H34N2O4 — CID 11751310

IUPAC5-[(1R)-2-[[2-(hexoxymethyl)-1,3-dihydroinden-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
SMILESCCCCCCOCC1(NC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)Cc2ccccc2C1
InChIInChI=1S/C27H34N2O4/c1-2-3-4-7-14-33-18-27(15-19-8-5-6-9-20(19)16-27)28-17-24(31)21-10-12-23(30)26-22(21)11-13-25(32)29-26/h5-6,8-13,24,28,30-31H,2-4,7,14-18H2,1H3,(H,29,32)/t24-/m0/s1
InChIKeyLUSACHUNMLJWQT-DEOSSOPVSA-N
MW450.58 g/mol
LogP3.99
Rot. Bonds11

About 5-[(1R)-2-[[2-(hexoxymethyl)-1,3-dihydroinden-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

5-[(1R)-2-[[2-(hexoxymethyl)-1,3-dihydroinden-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (PubChem CID 11751310) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is 5-[(1R)-2-[[2-(hexoxymethyl)-1,3-dihydroinden-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[(1R)-2-[[2-(hexoxymethyl)-1,3-dihydroinden-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
PubChem CID11751310
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name5-[(1R)-2-[[2-(hexoxymethyl)-1,3-dihydroinden-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
SMILESCCCCCCOCC1(NC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)Cc2ccccc2C1
InChIInChI=1S/C27H34N2O4/c1-2-3-4-7-14-33-18-27(15-19-8-5-6-9-20(19)16-27)28-17-24(31)21-10-12-23(30)26-22(21)11-13-25(32)29-26/h5-6,8-13,24,28,30-31H,2-4,7,14-18H2,1H3,(H,29,32)/t24-/m0/s1
InChIKeyLUSACHUNMLJWQT-DEOSSOPVSA-N
XLogP3.99
TPSA94.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 5-[(1R)-2-[[2-(hexoxymethyl)-1,3-dihydroinden-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The IUPAC name of 5-[(1R)-2-[[2-(hexoxymethyl)-1,3-dihydroinden-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (CID 11751310) is 5-[(1R)-2-[[2-(hexoxymethyl)-1,3-dihydroinden-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.
What is the SMILES notation for 5-[(1R)-2-[[2-(hexoxymethyl)-1,3-dihydroinden-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The canonical SMILES for 5-[(1R)-2-[[2-(hexoxymethyl)-1,3-dihydroinden-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is CCCCCCOCC1(NC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)Cc2ccccc2C1.
What is the InChIKey of 5-[(1R)-2-[[2-(hexoxymethyl)-1,3-dihydroinden-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The InChIKey is LUSACHUNMLJWQT-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-2-3-4-7-14-33-18-27(15-19-8-5-6-9-20(19)16-27)28-17-24(31)21-10-12-23(30)26-22(21)11-13-25(32)29-26/h5-6,8-13,24,28,30-31H,2-4,7,14-18H2,1H3,(H,29,32)/t24-/m0/s1.
What are the key properties of 5-[(1R)-2-[[2-(hexoxymethyl)-1,3-dihydroinden-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
5-[(1R)-2-[[2-(hexoxymethyl)-1,3-dihydroinden-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one has a molecular weight of 450.58 g/mol, XLogP of 3.99, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-2-[[2-(hexoxymethyl)-1,3-dihydroinden-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 11751310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).