3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one

C27H34N6O3 — CID 164614270

IUPAC3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCCN(CC)c1ccc2c(C)c(CCN3CC4(CCN(c5ncccn5)CC4)NC3=O)c(=O)oc2c1
InChIInChI=1S/C27H34N6O3/c1-4-31(5-2)20-7-8-21-19(3)22(24(34)36-23(21)17-20)9-14-33-18-27(30-26(33)35)10-15-32(16-11-27)25-28-12-6-13-29-25/h6-8,12-13,17H,4-5,9-11,14-16,18H2,1-3H3,(H,30,35)
InChIKeyKOEPIKQODATHPU-UHFFFAOYSA-N
MW490.61 g/mol
LogP3.34
Rot. Bonds7

About 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one

3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 164614270) has the molecular formula C27H34N6O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID164614270
Molecular FormulaC27H34N6O3
Molecular Weight490.61 g/mol
Exact Mass490.27
IUPAC Name3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one
SMILESCCN(CC)c1ccc2c(C)c(CCN3CC4(CCN(c5ncccn5)CC4)NC3=O)c(=O)oc2c1
InChIInChI=1S/C27H34N6O3/c1-4-31(5-2)20-7-8-21-19(3)22(24(34)36-23(21)17-20)9-14-33-18-27(30-26(33)35)10-15-32(16-11-27)25-28-12-6-13-29-25/h6-8,12-13,17H,4-5,9-11,14-16,18H2,1-3H3,(H,30,35)
InChIKeyKOEPIKQODATHPU-UHFFFAOYSA-N
XLogP3.34
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one (CID 164614270) is 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one is CCN(CC)c1ccc2c(C)c(CCN3CC4(CCN(c5ncccn5)CC4)NC3=O)c(=O)oc2c1.
What is the InChIKey of 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is KOEPIKQODATHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3/c1-4-31(5-2)20-7-8-21-19(3)22(24(34)36-23(21)17-20)9-14-33-18-27(30-26(33)35)10-15-32(16-11-27)25-28-12-6-13-29-25/h6-8,12-13,17H,4-5,9-11,14-16,18H2,1-3H3,(H,30,35).
What are the key properties of 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one?
3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 490.61 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 164614270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).