2-[(3aS,6aR)-5-(naphthalene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide

C22H21N5O3 — CID 52945750

IUPAC2-[(3aS,6aR)-5-(naphthalene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2C[C@H]3CN(C(=O)c4ccc5ccccc5c4)C[C@H]3C2)nc1
InChIInChI=1S/C22H21N5O3/c28-20(25-30)17-8-23-22(24-9-17)27-12-18-10-26(11-19(18)13-27)21(29)16-6-5-14-3-1-2-4-15(14)7-16/h1-9,18-19,30H,10-13H2,(H,25,28)/t18-,19+
InChIKeyLOWILHBHMVLGAV-KDURUIRLSA-N
MW403.44 g/mol
LogP1.96
Rot. Bonds3

About 2-[(3aS,6aR)-5-(naphthalene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide

2-[(3aS,6aR)-5-(naphthalene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 52945750) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-(naphthalene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3aS,6aR)-5-(naphthalene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide
PubChem CID52945750
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name2-[(3aS,6aR)-5-(naphthalene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2C[C@H]3CN(C(=O)c4ccc5ccccc5c4)C[C@H]3C2)nc1
InChIInChI=1S/C22H21N5O3/c28-20(25-30)17-8-23-22(24-9-17)27-12-18-10-26(11-19(18)13-27)21(29)16-6-5-14-3-1-2-4-15(14)7-16/h1-9,18-19,30H,10-13H2,(H,25,28)/t18-,19+
InChIKeyLOWILHBHMVLGAV-KDURUIRLSA-N
XLogP1.96
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-5-(naphthalene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-[(3aS,6aR)-5-(naphthalene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide (CID 52945750) is 2-[(3aS,6aR)-5-(naphthalene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3aS,6aR)-5-(naphthalene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3aS,6aR)-5-(naphthalene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide is O=C(NO)c1cnc(N2C[C@H]3CN(C(=O)c4ccc5ccccc5c4)C[C@H]3C2)nc1.
What is the InChIKey of 2-[(3aS,6aR)-5-(naphthalene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is LOWILHBHMVLGAV-KDURUIRLSA-N. The full InChI is InChI=1S/C22H21N5O3/c28-20(25-30)17-8-23-22(24-9-17)27-12-18-10-26(11-19(18)13-27)21(29)16-6-5-14-3-1-2-4-15(14)7-16/h1-9,18-19,30H,10-13H2,(H,25,28)/t18-,19+.
What are the key properties of 2-[(3aS,6aR)-5-(naphthalene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide?
2-[(3aS,6aR)-5-(naphthalene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-5-(naphthalene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 52945750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).