[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone

C20H23N5O3 — CID 120657898

IUPAC[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
SMILESCC(Nc1ccc(C(=O)N2C[C@H]3CNC[C@H]3C2)cc1[N+](=O)[O-])c1ccccn1
InChIInChI=1S/C20H23N5O3/c1-13(17-4-2-3-7-22-17)23-18-6-5-14(8-19(18)25(27)28)20(26)24-11-15-9-21-10-16(15)12-24/h2-8,13,15-16,21,23H,9-12H2,1H3/t13?,15-,16+
InChIKeyYZYKWHNCQPYFIU-VHRNVKJDSA-N
MW381.44 g/mol
LogP2.45
Rot. Bonds5

About [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone

[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone (PubChem CID 120657898) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone.

Molecular Properties

Compound Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
PubChem CID120657898
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
SMILESCC(Nc1ccc(C(=O)N2C[C@H]3CNC[C@H]3C2)cc1[N+](=O)[O-])c1ccccn1
InChIInChI=1S/C20H23N5O3/c1-13(17-4-2-3-7-22-17)23-18-6-5-14(8-19(18)25(27)28)20(26)24-11-15-9-21-10-16(15)12-24/h2-8,13,15-16,21,23H,9-12H2,1H3/t13?,15-,16+
InChIKeyYZYKWHNCQPYFIU-VHRNVKJDSA-N
XLogP2.45
TPSA100.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.45
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)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone with MolForge

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Related Compounds

azetidin-1-yl-[3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]phenyl]methanone
CID 95044302
azepan-1-yl-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 51124562
(4-methylpiperidin-1-yl)-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 51124570
[4-(aminomethyl)piperidin-1-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 119422959
3-nitro-N-piperidin-3-yl-4-(1-pyridin-2-ylethylamino)benzamide
CID 119424565
[2-(aminomethyl)pyrrolidin-1-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 119631171
3-nitro-N-(1-pyridin-2-ylethyl)-4-(1-pyridin-2-ylethylamino)benzamide
CID 55996168
N-ethyl-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide
CID 94459880
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone;dihydrochloride
CID 120803660
[2-(methylaminomethyl)pyrrolidin-1-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone;dihydrochloride
CID 119648833
3-nitro-N-(piperidin-3-ylmethyl)-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 119460161
N-cyclopropyl-3-nitro-N-propyl-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide
CID 97185514

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone?
The IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone (CID 120657898) is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone.
What is the SMILES notation for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone?
The canonical SMILES for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone is CC(Nc1ccc(C(=O)N2C[C@H]3CNC[C@H]3C2)cc1[N+](=O)[O-])c1ccccn1.
What is the InChIKey of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone?
The InChIKey is YZYKWHNCQPYFIU-VHRNVKJDSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-13(17-4-2-3-7-22-17)23-18-6-5-14(8-19(18)25(27)28)20(26)24-11-15-9-21-10-16(15)12-24/h2-8,13,15-16,21,23H,9-12H2,1H3/t13?,15-,16+.
What are the key properties of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone?
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone has a molecular weight of 381.44 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone is sourced from PubChem (CID 120657898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).