(3aS,6aR)-2-(6-nitro-4-oxo-3H-quinazolin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C16H16N4O5 — CID 137168796

IUPAC(3aS,6aR)-2-(6-nitro-4-oxo-3H-quinazolin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@H]1CN(c1nc3ccc([N+](=O)[O-])cc3c(=O)[nH]1)C2
InChIInChI=1S/C16H16N4O5/c21-13-11-6-10(20(24)25)3-4-12(11)17-15(18-13)19-7-9-2-1-5-16(9,8-19)14(22)23/h3-4,6,9H,1-2,5,7-8H2,(H,22,23)(H,17,18,21)/t9-,16+/m0/s1
InChIKeyVRHMLRQHRVQEQS-XXFAHNHDSA-N
MW344.33 g/mol
LogP1.52
Rot. Bonds3

About (3aS,6aR)-2-(6-nitro-4-oxo-3H-quinazolin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-(6-nitro-4-oxo-3H-quinazolin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 137168796) has the molecular formula C16H16N4O5 and a molecular weight of 344.33 g/mol. Its IUPAC name is (3aS,6aR)-2-(6-nitro-4-oxo-3H-quinazolin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(6-nitro-4-oxo-3H-quinazolin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID137168796
Molecular FormulaC16H16N4O5
Molecular Weight344.33 g/mol
Exact Mass344.11
IUPAC Name(3aS,6aR)-2-(6-nitro-4-oxo-3H-quinazolin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@H]1CN(c1nc3ccc([N+](=O)[O-])cc3c(=O)[nH]1)C2
InChIInChI=1S/C16H16N4O5/c21-13-11-6-10(20(24)25)3-4-12(11)17-15(18-13)19-7-9-2-1-5-16(9,8-19)14(22)23/h3-4,6,9H,1-2,5,7-8H2,(H,22,23)(H,17,18,21)/t9-,16+/m0/s1
InChIKeyVRHMLRQHRVQEQS-XXFAHNHDSA-N
XLogP1.52
TPSA129.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,6aR)-2-(6-nitro-4-oxo-3H-quinazolin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(6-nitro-4-oxo-3H-quinazolin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(6-nitro-4-oxo-3H-quinazolin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 137168796) is (3aS,6aR)-2-(6-nitro-4-oxo-3H-quinazolin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(6-nitro-4-oxo-3H-quinazolin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(6-nitro-4-oxo-3H-quinazolin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(O)[C@@]12CCC[C@H]1CN(c1nc3ccc([N+](=O)[O-])cc3c(=O)[nH]1)C2.
What is the InChIKey of (3aS,6aR)-2-(6-nitro-4-oxo-3H-quinazolin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is VRHMLRQHRVQEQS-XXFAHNHDSA-N. The full InChI is InChI=1S/C16H16N4O5/c21-13-11-6-10(20(24)25)3-4-12(11)17-15(18-13)19-7-9-2-1-5-16(9,8-19)14(22)23/h3-4,6,9H,1-2,5,7-8H2,(H,22,23)(H,17,18,21)/t9-,16+/m0/s1.
What are the key properties of (3aS,6aR)-2-(6-nitro-4-oxo-3H-quinazolin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(6-nitro-4-oxo-3H-quinazolin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 344.33 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(6-nitro-4-oxo-3H-quinazolin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 137168796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).