(3R)-N-[(S)-cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide

C22H24N4O4 — CID 97249432

IUPAC(3R)-N-[(S)-cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccnc([C@@H](NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)C2CC2)n1
InChIInChI=1S/C22H24N4O4/c1-13-6-7-23-21(24-13)20(14-2-3-14)25-22(28)15-10-19(27)26(12-15)16-4-5-17-18(11-16)30-9-8-29-17/h4-7,11,14-15,20H,2-3,8-10,12H2,1H3,(H,25,28)/t15-,20+/m1/s1
InChIKeyCWCFZMYZVKBORO-QRWLVFNGSA-N
MW408.46 g/mol
LogP2.18
Rot. Bonds5

About (3R)-N-[(S)-cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide

(3R)-N-[(S)-cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 97249432) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is (3R)-N-[(S)-cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(S)-cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID97249432
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name(3R)-N-[(S)-cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccnc([C@@H](NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)C2CC2)n1
InChIInChI=1S/C22H24N4O4/c1-13-6-7-23-21(24-13)20(14-2-3-14)25-22(28)15-10-19(27)26(12-15)16-4-5-17-18(11-16)30-9-8-29-17/h4-7,11,14-15,20H,2-3,8-10,12H2,1H3,(H,25,28)/t15-,20+/m1/s1
InChIKeyCWCFZMYZVKBORO-QRWLVFNGSA-N
XLogP2.18
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-chlorophenyl)-cyclopropylmethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 60520059
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-pentan-3-ylpyrrolidine-3-carboxamide
CID 7962751
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(1-pyridin-4-ylethyl)pyrrolidine-3-carboxamide
CID 18160481
methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
CID 42654312
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-pyrimidin-2-ylpyrrolidine-3-carboxamide
CID 29367653
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 18106758
N-cyclooctyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 42996336
N-(2-amino-1-cyclohexylethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 119589879
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,2-dimethyl-1-phenylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 42958647
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42909279
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxamide
CID 27742702
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 4837446

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(S)-cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[(S)-cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (CID 97249432) is (3R)-N-[(S)-cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(S)-cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(S)-cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is Cc1ccnc([C@@H](NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)C2CC2)n1.
What is the InChIKey of (3R)-N-[(S)-cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is CWCFZMYZVKBORO-QRWLVFNGSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-13-6-7-23-21(24-13)20(14-2-3-14)25-22(28)15-10-19(27)26(12-15)16-4-5-17-18(11-16)30-9-8-29-17/h4-7,11,14-15,20H,2-3,8-10,12H2,1H3,(H,25,28)/t15-,20+/m1/s1.
What are the key properties of (3R)-N-[(S)-cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
(3R)-N-[(S)-cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 408.46 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(S)-cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 97249432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).