4-(2,7-diazaspiro[4.5]decan-7-ylmethyl)-6,8-dimethylchromen-2-one;dihydrochloride

C20H28Cl2N2O2 — CID 172896985

IUPAC4-(2,7-diazaspiro[4.5]decan-7-ylmethyl)-6,8-dimethylchromen-2-one;dihydrochloride
SMILESCc1cc(C)c2oc(=O)cc(CN3CCCC4(CCNC4)C3)c2c1.Cl.Cl
InChIInChI=1S/C20H26N2O2.2ClH/c1-14-8-15(2)19-17(9-14)16(10-18(23)24-19)11-22-7-3-4-20(13-22)5-6-21-12-20;;/h8-10,21H,3-7,11-13H2,1-2H3;2*1H
InChIKeyJTPWAVTTWQIFLN-UHFFFAOYSA-N
MW399.36 g/mol
LogP3.83
Rot. Bonds2

About 4-(2,7-diazaspiro[4.5]decan-7-ylmethyl)-6,8-dimethylchromen-2-one;dihydrochloride

4-(2,7-diazaspiro[4.5]decan-7-ylmethyl)-6,8-dimethylchromen-2-one;dihydrochloride (PubChem CID 172896985) has the molecular formula C20H28Cl2N2O2 and a molecular weight of 399.36 g/mol. Its IUPAC name is 4-(2,7-diazaspiro[4.5]decan-7-ylmethyl)-6,8-dimethylchromen-2-one;dihydrochloride.

Molecular Properties

Compound Name4-(2,7-diazaspiro[4.5]decan-7-ylmethyl)-6,8-dimethylchromen-2-one;dihydrochloride
PubChem CID172896985
Molecular FormulaC20H28Cl2N2O2
Molecular Weight399.36 g/mol
Exact Mass398.15
IUPAC Name4-(2,7-diazaspiro[4.5]decan-7-ylmethyl)-6,8-dimethylchromen-2-one;dihydrochloride
SMILESCc1cc(C)c2oc(=O)cc(CN3CCCC4(CCNC4)C3)c2c1.Cl.Cl
InChIInChI=1S/C20H26N2O2.2ClH/c1-14-8-15(2)19-17(9-14)16(10-18(23)24-19)11-22-7-3-4-20(13-22)5-6-21-12-20;;/h8-10,21H,3-7,11-13H2,1-2H3;2*1H
InChIKeyJTPWAVTTWQIFLN-UHFFFAOYSA-N
XLogP3.83
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,7-diazaspiro[4.5]decan-7-ylmethyl)-6,8-dimethylchromen-2-one;dihydrochloride?
The IUPAC name of 4-(2,7-diazaspiro[4.5]decan-7-ylmethyl)-6,8-dimethylchromen-2-one;dihydrochloride (CID 172896985) is 4-(2,7-diazaspiro[4.5]decan-7-ylmethyl)-6,8-dimethylchromen-2-one;dihydrochloride.
What is the SMILES notation for 4-(2,7-diazaspiro[4.5]decan-7-ylmethyl)-6,8-dimethylchromen-2-one;dihydrochloride?
The canonical SMILES for 4-(2,7-diazaspiro[4.5]decan-7-ylmethyl)-6,8-dimethylchromen-2-one;dihydrochloride is Cc1cc(C)c2oc(=O)cc(CN3CCCC4(CCNC4)C3)c2c1.Cl.Cl.
What is the InChIKey of 4-(2,7-diazaspiro[4.5]decan-7-ylmethyl)-6,8-dimethylchromen-2-one;dihydrochloride?
The InChIKey is JTPWAVTTWQIFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2.2ClH/c1-14-8-15(2)19-17(9-14)16(10-18(23)24-19)11-22-7-3-4-20(13-22)5-6-21-12-20;;/h8-10,21H,3-7,11-13H2,1-2H3;2*1H.
What are the key properties of 4-(2,7-diazaspiro[4.5]decan-7-ylmethyl)-6,8-dimethylchromen-2-one;dihydrochloride?
4-(2,7-diazaspiro[4.5]decan-7-ylmethyl)-6,8-dimethylchromen-2-one;dihydrochloride has a molecular weight of 399.36 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,7-diazaspiro[4.5]decan-7-ylmethyl)-6,8-dimethylchromen-2-one;dihydrochloride is sourced from PubChem (CID 172896985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).