N-[3-ethyl-3-[2-(4-oxo-3H-phthalazin-1-yl)ethyl]cyclobutyl]-6H-isochromeno[4,3-d]pyrimidine-8-carboxamide

C28H27N5O3 — CID 134286444

IUPACN-[3-ethyl-3-[2-(4-oxo-3H-phthalazin-1-yl)ethyl]cyclobutyl]-6H-isochromeno[4,3-d]pyrimidine-8-carboxamide
SMILESCCC1(CCc2n[nH]c(=O)c3ccccc23)CC(NC(=O)c2ccc3c(c2)COc2cncnc2-3)C1
InChIInChI=1S/C28H27N5O3/c1-2-28(10-9-23-21-5-3-4-6-22(21)27(35)33-32-23)12-19(13-28)31-26(34)17-7-8-20-18(11-17)15-36-24-14-29-16-30-25(20)24/h3-8,11,14,16,19H,2,9-10,12-13,15H2,1H3,(H,31,34)(H,33,35)
InChIKeyQHTFAFUHUKWGKR-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.19
Rot. Bonds6

About N-[3-ethyl-3-[2-(4-oxo-3H-phthalazin-1-yl)ethyl]cyclobutyl]-6H-isochromeno[4,3-d]pyrimidine-8-carboxamide

N-[3-ethyl-3-[2-(4-oxo-3H-phthalazin-1-yl)ethyl]cyclobutyl]-6H-isochromeno[4,3-d]pyrimidine-8-carboxamide (PubChem CID 134286444) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is N-[3-ethyl-3-[2-(4-oxo-3H-phthalazin-1-yl)ethyl]cyclobutyl]-6H-isochromeno[4,3-d]pyrimidine-8-carboxamide.

Molecular Properties

Compound NameN-[3-ethyl-3-[2-(4-oxo-3H-phthalazin-1-yl)ethyl]cyclobutyl]-6H-isochromeno[4,3-d]pyrimidine-8-carboxamide
PubChem CID134286444
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC NameN-[3-ethyl-3-[2-(4-oxo-3H-phthalazin-1-yl)ethyl]cyclobutyl]-6H-isochromeno[4,3-d]pyrimidine-8-carboxamide
SMILESCCC1(CCc2n[nH]c(=O)c3ccccc23)CC(NC(=O)c2ccc3c(c2)COc2cncnc2-3)C1
InChIInChI=1S/C28H27N5O3/c1-2-28(10-9-23-21-5-3-4-6-22(21)27(35)33-32-23)12-19(13-28)31-26(34)17-7-8-20-18(11-17)15-36-24-14-29-16-30-25(20)24/h3-8,11,14,16,19H,2,9-10,12-13,15H2,1H3,(H,31,34)(H,33,35)
InChIKeyQHTFAFUHUKWGKR-UHFFFAOYSA-N
XLogP4.19
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-ethyl-3-[2-(4-oxo-3H-phthalazin-1-yl)ethyl]cyclobutyl]-6H-isochromeno[4,3-d]pyrimidine-8-carboxamide?
The IUPAC name of N-[3-ethyl-3-[2-(4-oxo-3H-phthalazin-1-yl)ethyl]cyclobutyl]-6H-isochromeno[4,3-d]pyrimidine-8-carboxamide (CID 134286444) is N-[3-ethyl-3-[2-(4-oxo-3H-phthalazin-1-yl)ethyl]cyclobutyl]-6H-isochromeno[4,3-d]pyrimidine-8-carboxamide.
What is the SMILES notation for N-[3-ethyl-3-[2-(4-oxo-3H-phthalazin-1-yl)ethyl]cyclobutyl]-6H-isochromeno[4,3-d]pyrimidine-8-carboxamide?
The canonical SMILES for N-[3-ethyl-3-[2-(4-oxo-3H-phthalazin-1-yl)ethyl]cyclobutyl]-6H-isochromeno[4,3-d]pyrimidine-8-carboxamide is CCC1(CCc2n[nH]c(=O)c3ccccc23)CC(NC(=O)c2ccc3c(c2)COc2cncnc2-3)C1.
What is the InChIKey of N-[3-ethyl-3-[2-(4-oxo-3H-phthalazin-1-yl)ethyl]cyclobutyl]-6H-isochromeno[4,3-d]pyrimidine-8-carboxamide?
The InChIKey is QHTFAFUHUKWGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-2-28(10-9-23-21-5-3-4-6-22(21)27(35)33-32-23)12-19(13-28)31-26(34)17-7-8-20-18(11-17)15-36-24-14-29-16-30-25(20)24/h3-8,11,14,16,19H,2,9-10,12-13,15H2,1H3,(H,31,34)(H,33,35).
What are the key properties of N-[3-ethyl-3-[2-(4-oxo-3H-phthalazin-1-yl)ethyl]cyclobutyl]-6H-isochromeno[4,3-d]pyrimidine-8-carboxamide?
N-[3-ethyl-3-[2-(4-oxo-3H-phthalazin-1-yl)ethyl]cyclobutyl]-6H-isochromeno[4,3-d]pyrimidine-8-carboxamide has a molecular weight of 481.56 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethyl-3-[2-(4-oxo-3H-phthalazin-1-yl)ethyl]cyclobutyl]-6H-isochromeno[4,3-d]pyrimidine-8-carboxamide is sourced from PubChem (CID 134286444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).