(3S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-1-oxo-3,4-dihydroisochromene-3-carboxamide

C23H22N4O5 — CID 41137228

IUPAC(3S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCCN(C(=O)[C@@H]1Cc2ccccc2C(=O)O1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H22N4O5/c1-2-26(21(29)17-12-15-10-6-7-11-16(15)22(30)32-17)18-19(24)27(23(31)25-20(18)28)13-14-8-4-3-5-9-14/h3-11,17H,2,12-13,24H2,1H3,(H,25,28,31)/t17-/m0/s1
InChIKeyCCNCPTBXKJEMQR-KRWDZBQOSA-N
MW434.45 g/mol
LogP1.30
Rot. Bonds5

About (3S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-1-oxo-3,4-dihydroisochromene-3-carboxamide

(3S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 41137228) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is (3S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID41137228
Molecular FormulaC23H22N4O5
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC Name(3S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCCN(C(=O)[C@@H]1Cc2ccccc2C(=O)O1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H22N4O5/c1-2-26(21(29)17-12-15-10-6-7-11-16(15)22(30)32-17)18-19(24)27(23(31)25-20(18)28)13-14-8-4-3-5-9-14/h3-11,17H,2,12-13,24H2,1H3,(H,25,28,31)/t17-/m0/s1
InChIKeyCCNCPTBXKJEMQR-KRWDZBQOSA-N
XLogP1.30
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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(3S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
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N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-naphthalen-1-ylacetamide
CID 26175947
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-hydroxyethyl)cyclopentanecarboxamide
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N-ethyl-N-naphthalen-1-yl-1-oxo-3,4-dihydroisochromene-3-carboxamide
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N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-phenylpiperazin-1-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 41137228) is (3S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-1-oxo-3,4-dihydroisochromene-3-carboxamide is CCN(C(=O)[C@@H]1Cc2ccccc2C(=O)O1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of (3S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is CCNCPTBXKJEMQR-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H22N4O5/c1-2-26(21(29)17-12-15-10-6-7-11-16(15)22(30)32-17)18-19(24)27(23(31)25-20(18)28)13-14-8-4-3-5-9-14/h3-11,17H,2,12-13,24H2,1H3,(H,25,28,31)/t17-/m0/s1.
What are the key properties of (3S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-1-oxo-3,4-dihydroisochromene-3-carboxamide?
(3S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 434.45 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 41137228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).