N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide

C18H22N4O4 — CID 91779283

IUPACN-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCC[C@@H]1[C@@H](NC(=O)c2cc(C)nc3c2c(=O)[nH]c(=O)n3C)[C@@H]2CCO[C@H]12
InChIInChI=1S/C18H22N4O4/c1-4-9-13(10-5-6-26-14(9)10)20-16(23)11-7-8(2)19-15-12(11)17(24)21-18(25)22(15)3/h7,9-10,13-14H,4-6H2,1-3H3,(H,20,23)(H,21,24,25)/t9-,10+,13-,14-/m1/s1
InChIKeyAVGAQVCAWNAWJY-RDBQEKCUSA-N
MW358.40 g/mol
LogP0.47
Rot. Bonds3

About N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide

N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 91779283) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID91779283
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC NameN-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCC[C@@H]1[C@@H](NC(=O)c2cc(C)nc3c2c(=O)[nH]c(=O)n3C)[C@@H]2CCO[C@H]12
InChIInChI=1S/C18H22N4O4/c1-4-9-13(10-5-6-26-14(9)10)20-16(23)11-7-8(2)19-15-12(11)17(24)21-18(25)22(15)3/h7,9-10,13-14H,4-6H2,1-3H3,(H,20,23)(H,21,24,25)/t9-,10+,13-,14-/m1/s1
InChIKeyAVGAQVCAWNAWJY-RDBQEKCUSA-N
XLogP0.47
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide (CID 91779283) is N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide is CC[C@@H]1[C@@H](NC(=O)c2cc(C)nc3c2c(=O)[nH]c(=O)n3C)[C@@H]2CCO[C@H]12.
What is the InChIKey of N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is AVGAQVCAWNAWJY-RDBQEKCUSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-4-9-13(10-5-6-26-14(9)10)20-16(23)11-7-8(2)19-15-12(11)17(24)21-18(25)22(15)3/h7,9-10,13-14H,4-6H2,1-3H3,(H,20,23)(H,21,24,25)/t9-,10+,13-,14-/m1/s1.
What are the key properties of N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide?
N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 358.40 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 91779283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).