(1R,4aS)-2-benzyl-1-(3,4-dichlorophenyl)-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine

C21H24Cl2N2 — CID 11888526

IUPAC(1R,4aS)-2-benzyl-1-(3,4-dichlorophenyl)-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine
SMILESClc1ccc([C@@H]2N(Cc3ccccc3)CC[C@@H]3CCCCN32)cc1Cl
InChIInChI=1S/C21H24Cl2N2/c22-19-10-9-17(14-20(19)23)21-24(15-16-6-2-1-3-7-16)13-11-18-8-4-5-12-25(18)21/h1-3,6-7,9-10,14,18,21H,4-5,8,11-13,15H2/t18-,21+/m0/s1
InChIKeyNCTAKURMVKIVDE-GHTZIAJQSA-N
MW375.34 g/mol
LogP5.75
Rot. Bonds3

About (1R,4aS)-2-benzyl-1-(3,4-dichlorophenyl)-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine

(1R,4aS)-2-benzyl-1-(3,4-dichlorophenyl)-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine (PubChem CID 11888526) has the molecular formula C21H24Cl2N2 and a molecular weight of 375.34 g/mol. Its IUPAC name is (1R,4aS)-2-benzyl-1-(3,4-dichlorophenyl)-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine.

Molecular Properties

Compound Name(1R,4aS)-2-benzyl-1-(3,4-dichlorophenyl)-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine
PubChem CID11888526
Molecular FormulaC21H24Cl2N2
Molecular Weight375.34 g/mol
Exact Mass374.13
IUPAC Name(1R,4aS)-2-benzyl-1-(3,4-dichlorophenyl)-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine
SMILESClc1ccc([C@@H]2N(Cc3ccccc3)CC[C@@H]3CCCCN32)cc1Cl
InChIInChI=1S/C21H24Cl2N2/c22-19-10-9-17(14-20(19)23)21-24(15-16-6-2-1-3-7-16)13-11-18-8-4-5-12-25(18)21/h1-3,6-7,9-10,14,18,21H,4-5,8,11-13,15H2/t18-,21+/m0/s1
InChIKeyNCTAKURMVKIVDE-GHTZIAJQSA-N
XLogP5.75
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.34
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,4aS)-2-benzyl-1-(3,4-dichlorophenyl)-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine with MolForge

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Related Compounds

4-[(1S,4aR)-2-benzyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidin-1-yl]-N,N-dimethylaniline
CID 7176847
2-[(2S)-1-benzylpiperidin-2-yl]-2-(3,4-dichlorophenyl)ethanol
CID 10044290
1-benzyl-4-[(2R)-2-methylpiperidin-1-yl]piperidine
CID 30983085
1-benzyl-3-[(4-chlorophenyl)methyl]-2-phenylimidazolidine
CID 101217631
(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)-2-methylpyrrolidine-3-carboxylic acid
CID 67232869
1-benzyl-2-fluoropiperidine
CID 54431864
(2R)-1-benzylpiperidin-2-amine
CID 97050484
(2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 51441049
2-(1,3-dibenzylimidazolidin-2-yl)pyridine
CID 11370900
(2R)-1-benzyl-2-thiophen-3-ylpiperidine
CID 124500980
(8aS)-N-benzyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-amine
CID 138050008
1,3-dibenzyl-2-(6-chloro-1,3-benzodioxol-5-yl)imidazolidine
CID 171985623

Frequently Asked Questions

What is the IUPAC name of (1R,4aS)-2-benzyl-1-(3,4-dichlorophenyl)-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine?
The IUPAC name of (1R,4aS)-2-benzyl-1-(3,4-dichlorophenyl)-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine (CID 11888526) is (1R,4aS)-2-benzyl-1-(3,4-dichlorophenyl)-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine.
What is the SMILES notation for (1R,4aS)-2-benzyl-1-(3,4-dichlorophenyl)-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine?
The canonical SMILES for (1R,4aS)-2-benzyl-1-(3,4-dichlorophenyl)-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine is Clc1ccc([C@@H]2N(Cc3ccccc3)CC[C@@H]3CCCCN32)cc1Cl.
What is the InChIKey of (1R,4aS)-2-benzyl-1-(3,4-dichlorophenyl)-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine?
The InChIKey is NCTAKURMVKIVDE-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H24Cl2N2/c22-19-10-9-17(14-20(19)23)21-24(15-16-6-2-1-3-7-16)13-11-18-8-4-5-12-25(18)21/h1-3,6-7,9-10,14,18,21H,4-5,8,11-13,15H2/t18-,21+/m0/s1.
What are the key properties of (1R,4aS)-2-benzyl-1-(3,4-dichlorophenyl)-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine?
(1R,4aS)-2-benzyl-1-(3,4-dichlorophenyl)-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine has a molecular weight of 375.34 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS)-2-benzyl-1-(3,4-dichlorophenyl)-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c]pyrimidine is sourced from PubChem (CID 11888526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).