7-[2-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethoxy]chromen-2-one

C21H26N2O5 — CID 171909951

IUPAC7-[2-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethoxy]chromen-2-one
SMILESCN1CC[C@H](O)[C@@]2(CCCN(C(=O)COc3ccc4ccc(=O)oc4c3)C2)C1
InChIInChI=1S/C21H26N2O5/c1-22-10-7-18(24)21(13-22)8-2-9-23(14-21)19(25)12-27-16-5-3-15-4-6-20(26)28-17(15)11-16/h3-6,11,18,24H,2,7-10,12-14H2,1H3/t18-,21-/m0/s1
InChIKeyHEUXQDGLRCIUSH-RXVVDRJESA-N
MW386.45 g/mol
LogP1.48
Rot. Bonds3

About 7-[2-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethoxy]chromen-2-one

7-[2-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethoxy]chromen-2-one (PubChem CID 171909951) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is 7-[2-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethoxy]chromen-2-one.

Molecular Properties

Compound Name7-[2-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethoxy]chromen-2-one
PubChem CID171909951
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name7-[2-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethoxy]chromen-2-one
SMILESCN1CC[C@H](O)[C@@]2(CCCN(C(=O)COc3ccc4ccc(=O)oc4c3)C2)C1
InChIInChI=1S/C21H26N2O5/c1-22-10-7-18(24)21(13-22)8-2-9-23(14-21)19(25)12-27-16-5-3-15-4-6-20(26)28-17(15)11-16/h3-6,11,18,24H,2,7-10,12-14H2,1H3/t18-,21-/m0/s1
InChIKeyHEUXQDGLRCIUSH-RXVVDRJESA-N
XLogP1.48
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethoxy]chromen-2-one
CID 78769592
7-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethoxy]chromen-2-one
CID 134020445
7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one;hydrochloride
CID 120807788
7-[2-(3-ethoxypyrrolidin-1-yl)-2-oxoethoxy]chromen-2-one
CID 171907125
1-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-2-phenylsulfanylethanone
CID 164691764
7-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethoxy]chromen-2-one
CID 171387315
7-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one;hydrochloride
CID 119412010
7-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one
CID 55866745
methyl 2-[4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate
CID 171911145
(4-ethoxyphenyl)-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone
CID 164697904
7-[2-oxo-2-[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]ethoxy]chromen-2-one
CID 171909704
7-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethoxy]chromen-2-one
CID 8882275

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethoxy]chromen-2-one?
The IUPAC name of 7-[2-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethoxy]chromen-2-one (CID 171909951) is 7-[2-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethoxy]chromen-2-one.
What is the SMILES notation for 7-[2-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethoxy]chromen-2-one?
The canonical SMILES for 7-[2-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethoxy]chromen-2-one is CN1CC[C@H](O)[C@@]2(CCCN(C(=O)COc3ccc4ccc(=O)oc4c3)C2)C1.
What is the InChIKey of 7-[2-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethoxy]chromen-2-one?
The InChIKey is HEUXQDGLRCIUSH-RXVVDRJESA-N. The full InChI is InChI=1S/C21H26N2O5/c1-22-10-7-18(24)21(13-22)8-2-9-23(14-21)19(25)12-27-16-5-3-15-4-6-20(26)28-17(15)11-16/h3-6,11,18,24H,2,7-10,12-14H2,1H3/t18-,21-/m0/s1.
What are the key properties of 7-[2-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethoxy]chromen-2-one?
7-[2-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethoxy]chromen-2-one has a molecular weight of 386.45 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethoxy]chromen-2-one is sourced from PubChem (CID 171909951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).