(1R,4aR)-2-benzyl-1-(4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,9-decahydropyrido[1,2-c]pyrimidine-2,9-diium

C21H27N3O2+2 — CID 11888517

IUPAC(1R,4aR)-2-benzyl-1-(4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,9-decahydropyrido[1,2-c]pyrimidine-2,9-diium
SMILESO=[N+]([O-])c1ccc([C@@H]2[NH+](Cc3ccccc3)CC[C@H]3CCCC[NH+]32)cc1
InChIInChI=1S/C21H25N3O2/c25-24(26)20-11-9-18(10-12-20)21-22(16-17-6-2-1-3-7-17)15-13-19-8-4-5-14-23(19)21/h1-3,6-7,9-12,19,21H,4-5,8,13-16H2/p+2/t19-,21-/m1/s1
InChIKeyCPSBVMNHKZOJSO-TZIWHRDSSA-P
MW353.47 g/mol
LogP1.52
Rot. Bonds4

About (1R,4aR)-2-benzyl-1-(4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,9-decahydropyrido[1,2-c]pyrimidine-2,9-diium

(1R,4aR)-2-benzyl-1-(4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,9-decahydropyrido[1,2-c]pyrimidine-2,9-diium (PubChem CID 11888517) has the molecular formula C21H27N3O2+2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (1R,4aR)-2-benzyl-1-(4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,9-decahydropyrido[1,2-c]pyrimidine-2,9-diium.

Molecular Properties

Compound Name(1R,4aR)-2-benzyl-1-(4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,9-decahydropyrido[1,2-c]pyrimidine-2,9-diium
PubChem CID11888517
Molecular FormulaC21H27N3O2+2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(1R,4aR)-2-benzyl-1-(4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,9-decahydropyrido[1,2-c]pyrimidine-2,9-diium
SMILESO=[N+]([O-])c1ccc([C@@H]2[NH+](Cc3ccccc3)CC[C@H]3CCCC[NH+]32)cc1
InChIInChI=1S/C21H25N3O2/c25-24(26)20-11-9-18(10-12-20)21-22(16-17-6-2-1-3-7-17)15-13-19-8-4-5-14-23(19)21/h1-3,6-7,9-12,19,21H,4-5,8,13-16H2/p+2/t19-,21-/m1/s1
InChIKeyCPSBVMNHKZOJSO-TZIWHRDSSA-P
XLogP1.52
TPSA52.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-dibenzyl-2-(3-nitrophenyl)-1,3-diazinane-1,3-diium
CID 7290062
1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6939615
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092
2-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-2-yl]-1,3-benzothiazole
CID 9134855
1,3-dibenzyl-2-(4-nitrophenyl)imidazolidine
CID 1039680
1-benzyl-2-(4-nitrophenyl)aziridine
CID 11368817
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
N-methyl-N-[(4-nitrophenyl)methyl]cyclohexanamine
CID 757291
1,3-dibenzyl-1,3-diazinane-1,3-diium-2-carboxylate
CID 7282847
(1R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-nitrophenyl)ethanol
CID 6952643
(2R)-2-methyl-1-[(2-nitrophenyl)methyl]piperidin-1-ium
CID 7445631
1-benzyl-4-cyclopentylpiperazine-1,4-diium
CID 7108959

Frequently Asked Questions

What is the IUPAC name of (1R,4aR)-2-benzyl-1-(4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,9-decahydropyrido[1,2-c]pyrimidine-2,9-diium?
The IUPAC name of (1R,4aR)-2-benzyl-1-(4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,9-decahydropyrido[1,2-c]pyrimidine-2,9-diium (CID 11888517) is (1R,4aR)-2-benzyl-1-(4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,9-decahydropyrido[1,2-c]pyrimidine-2,9-diium.
What is the SMILES notation for (1R,4aR)-2-benzyl-1-(4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,9-decahydropyrido[1,2-c]pyrimidine-2,9-diium?
The canonical SMILES for (1R,4aR)-2-benzyl-1-(4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,9-decahydropyrido[1,2-c]pyrimidine-2,9-diium is O=[N+]([O-])c1ccc([C@@H]2[NH+](Cc3ccccc3)CC[C@H]3CCCC[NH+]32)cc1.
What is the InChIKey of (1R,4aR)-2-benzyl-1-(4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,9-decahydropyrido[1,2-c]pyrimidine-2,9-diium?
The InChIKey is CPSBVMNHKZOJSO-TZIWHRDSSA-P. The full InChI is InChI=1S/C21H25N3O2/c25-24(26)20-11-9-18(10-12-20)21-22(16-17-6-2-1-3-7-17)15-13-19-8-4-5-14-23(19)21/h1-3,6-7,9-12,19,21H,4-5,8,13-16H2/p+2/t19-,21-/m1/s1.
What are the key properties of (1R,4aR)-2-benzyl-1-(4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,9-decahydropyrido[1,2-c]pyrimidine-2,9-diium?
(1R,4aR)-2-benzyl-1-(4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,9-decahydropyrido[1,2-c]pyrimidine-2,9-diium has a molecular weight of 353.47 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR)-2-benzyl-1-(4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,9-decahydropyrido[1,2-c]pyrimidine-2,9-diium is sourced from PubChem (CID 11888517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).