3-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)-7-propoxychromen-2-one

C23H31N3O4 — CID 171908073

IUPAC3-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)-7-propoxychromen-2-one
SMILESCCCOc1ccc2cc(C(=O)N3CCC4(CC3)CN(C)CCN4C)c(=O)oc2c1
InChIInChI=1S/C23H31N3O4/c1-4-13-29-18-6-5-17-14-19(22(28)30-20(17)15-18)21(27)26-9-7-23(8-10-26)16-24(2)11-12-25(23)3/h5-6,14-15H,4,7-13,16H2,1-3H3
InChIKeyUAYDSRBGQSXWHV-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.43
Rot. Bonds4

About 3-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)-7-propoxychromen-2-one

3-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)-7-propoxychromen-2-one (PubChem CID 171908073) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)-7-propoxychromen-2-one.

Molecular Properties

Compound Name3-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)-7-propoxychromen-2-one
PubChem CID171908073
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name3-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)-7-propoxychromen-2-one
SMILESCCCOc1ccc2cc(C(=O)N3CCC4(CC3)CN(C)CCN4C)c(=O)oc2c1
InChIInChI=1S/C23H31N3O4/c1-4-13-29-18-6-5-17-14-19(22(28)30-20(17)15-18)21(27)26-9-7-23(8-10-26)16-24(2)11-12-25(23)3/h5-6,14-15H,4,7-13,16H2,1-3H3
InChIKeyUAYDSRBGQSXWHV-UHFFFAOYSA-N
XLogP2.43
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-7-propoxychromen-2-one
CID 171910700
3-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)-7-propoxychromen-2-one
CID 171911467
N-methyl-2-[1-(2-oxo-7-propoxychromene-3-carbonyl)pyrrolidin-3-yl]acetamide
CID 171906894
3-acetyl-7-butoxychromen-2-one
CID 166072598
7-octoxy-2-oxochromene-3-carboxylic acid
CID 21182395
N-tert-butyl-2-oxo-7-propoxychromene-3-carboxamide
CID 5263306
7-methoxy-3-(piperazine-1-carbonyl)chromen-2-one
CID 39161891
N'-(2-oxo-7-propoxychromene-3-carbonyl)pyridine-4-carbohydrazide
CID 5263838
2-oxo-7-propoxy-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)chromene-3-carboxamide
CID 5263615
N-(2,4-dimethylphenyl)-2-oxo-7-propoxychromene-3-carboxamide
CID 5263540
7-ethoxy-3-(7-ethoxy-2-oxochromene-3-carbonyl)chromen-2-one
CID 139788868
N-(furan-2-ylmethyl)-2-oxo-7-propoxychromene-3-carboxamide
CID 5263602

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)-7-propoxychromen-2-one?
The IUPAC name of 3-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)-7-propoxychromen-2-one (CID 171908073) is 3-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)-7-propoxychromen-2-one.
What is the SMILES notation for 3-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)-7-propoxychromen-2-one?
The canonical SMILES for 3-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)-7-propoxychromen-2-one is CCCOc1ccc2cc(C(=O)N3CCC4(CC3)CN(C)CCN4C)c(=O)oc2c1.
What is the InChIKey of 3-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)-7-propoxychromen-2-one?
The InChIKey is UAYDSRBGQSXWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-4-13-29-18-6-5-17-14-19(22(28)30-20(17)15-18)21(27)26-9-7-23(8-10-26)16-24(2)11-12-25(23)3/h5-6,14-15H,4,7-13,16H2,1-3H3.
What are the key properties of 3-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)-7-propoxychromen-2-one?
3-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)-7-propoxychromen-2-one has a molecular weight of 413.52 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)-7-propoxychromen-2-one is sourced from PubChem (CID 171908073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).