7-[4-[[(4S)-4-[2-(propylamino)ethoxy]-3,4-dihydro-2H-chromen-6-yl]oxy]butoxy]-3,4-dihydro-1H-quinolin-2-one

C27H36N2O5 — CID 167160667

IUPAC7-[4-[[(4S)-4-[2-(propylamino)ethoxy]-3,4-dihydro-2H-chromen-6-yl]oxy]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESCCCNCCO[C@H]1CCOc2ccc(OCCCCOc3ccc4c(c3)NC(=O)CC4)cc21
InChIInChI=1S/C27H36N2O5/c1-2-12-28-13-17-34-26-11-16-33-25-9-8-21(18-23(25)26)31-14-3-4-15-32-22-7-5-20-6-10-27(30)29-24(20)19-22/h5,7-9,18-19,26,28H,2-4,6,10-17H2,1H3,(H,29,30)/t26-/m0/s1
InChIKeyNDPXMGGFXIJOTG-SANMLTNESA-N
MW468.59 g/mol
LogP4.65
Rot. Bonds13

About 7-[4-[[(4S)-4-[2-(propylamino)ethoxy]-3,4-dihydro-2H-chromen-6-yl]oxy]butoxy]-3,4-dihydro-1H-quinolin-2-one

7-[4-[[(4S)-4-[2-(propylamino)ethoxy]-3,4-dihydro-2H-chromen-6-yl]oxy]butoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 167160667) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is 7-[4-[[(4S)-4-[2-(propylamino)ethoxy]-3,4-dihydro-2H-chromen-6-yl]oxy]butoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[4-[[(4S)-4-[2-(propylamino)ethoxy]-3,4-dihydro-2H-chromen-6-yl]oxy]butoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID167160667
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Name7-[4-[[(4S)-4-[2-(propylamino)ethoxy]-3,4-dihydro-2H-chromen-6-yl]oxy]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESCCCNCCO[C@H]1CCOc2ccc(OCCCCOc3ccc4c(c3)NC(=O)CC4)cc21
InChIInChI=1S/C27H36N2O5/c1-2-12-28-13-17-34-26-11-16-33-25-9-8-21(18-23(25)26)31-14-3-4-15-32-22-7-5-20-6-10-27(30)29-24(20)19-22/h5,7-9,18-19,26,28H,2-4,6,10-17H2,1H3,(H,29,30)/t26-/m0/s1
InChIKeyNDPXMGGFXIJOTG-SANMLTNESA-N
XLogP4.65
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 7-[4-[[(4S)-4-[2-(propylamino)ethoxy]-3,4-dihydro-2H-chromen-6-yl]oxy]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-[4-[[(4S)-4-[2-(propylamino)ethoxy]-3,4-dihydro-2H-chromen-6-yl]oxy]butoxy]-3,4-dihydro-1H-quinolin-2-one (CID 167160667) is 7-[4-[[(4S)-4-[2-(propylamino)ethoxy]-3,4-dihydro-2H-chromen-6-yl]oxy]butoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-[4-[[(4S)-4-[2-(propylamino)ethoxy]-3,4-dihydro-2H-chromen-6-yl]oxy]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-[4-[[(4S)-4-[2-(propylamino)ethoxy]-3,4-dihydro-2H-chromen-6-yl]oxy]butoxy]-3,4-dihydro-1H-quinolin-2-one is CCCNCCO[C@H]1CCOc2ccc(OCCCCOc3ccc4c(c3)NC(=O)CC4)cc21.
What is the InChIKey of 7-[4-[[(4S)-4-[2-(propylamino)ethoxy]-3,4-dihydro-2H-chromen-6-yl]oxy]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is NDPXMGGFXIJOTG-SANMLTNESA-N. The full InChI is InChI=1S/C27H36N2O5/c1-2-12-28-13-17-34-26-11-16-33-25-9-8-21(18-23(25)26)31-14-3-4-15-32-22-7-5-20-6-10-27(30)29-24(20)19-22/h5,7-9,18-19,26,28H,2-4,6,10-17H2,1H3,(H,29,30)/t26-/m0/s1.
What are the key properties of 7-[4-[[(4S)-4-[2-(propylamino)ethoxy]-3,4-dihydro-2H-chromen-6-yl]oxy]butoxy]-3,4-dihydro-1H-quinolin-2-one?
7-[4-[[(4S)-4-[2-(propylamino)ethoxy]-3,4-dihydro-2H-chromen-6-yl]oxy]butoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 468.59 g/mol, XLogP of 4.65, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[(4S)-4-[2-(propylamino)ethoxy]-3,4-dihydro-2H-chromen-6-yl]oxy]butoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 167160667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).