2-[[(3R,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]pyrido[1,2-a]pyrimidin-4-one;dihydrochloride

C23H28Cl2N4O2 — CID 171329567

IUPAC2-[[(3R,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]pyrido[1,2-a]pyrimidin-4-one;dihydrochloride
SMILESCOc1ccc([C@H]2[C@@H]3CN(Cc4cc(=O)n5ccccc5n4)C[C@@H]3CN2C)cc1.Cl.Cl
InChIInChI=1S/C23H26N4O2.2ClH/c1-25-12-17-13-26(14-18-11-22(28)27-10-4-3-5-21(27)24-18)15-20(17)23(25)16-6-8-19(29-2)9-7-16;;/h3-11,17,20,23H,12-15H2,1-2H3;2*1H/t17-,20+,23-;;/m0../s1
InChIKeyOZCYLCPGZZRUAG-VZVVOLIGSA-N
MW463.41 g/mol
LogP3.28
Rot. Bonds4

About 2-[[(3R,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]pyrido[1,2-a]pyrimidin-4-one;dihydrochloride

2-[[(3R,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]pyrido[1,2-a]pyrimidin-4-one;dihydrochloride (PubChem CID 171329567) has the molecular formula C23H28Cl2N4O2 and a molecular weight of 463.41 g/mol. Its IUPAC name is 2-[[(3R,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]pyrido[1,2-a]pyrimidin-4-one;dihydrochloride.

Molecular Properties

Compound Name2-[[(3R,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]pyrido[1,2-a]pyrimidin-4-one;dihydrochloride
PubChem CID171329567
Molecular FormulaC23H28Cl2N4O2
Molecular Weight463.41 g/mol
Exact Mass462.16
IUPAC Name2-[[(3R,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]pyrido[1,2-a]pyrimidin-4-one;dihydrochloride
SMILESCOc1ccc([C@H]2[C@@H]3CN(Cc4cc(=O)n5ccccc5n4)C[C@@H]3CN2C)cc1.Cl.Cl
InChIInChI=1S/C23H26N4O2.2ClH/c1-25-12-17-13-26(14-18-11-22(28)27-10-4-3-5-21(27)24-18)15-20(17)23(25)16-6-8-19(29-2)9-7-16;;/h3-11,17,20,23H,12-15H2,1-2H3;2*1H/t17-,20+,23-;;/m0../s1
InChIKeyOZCYLCPGZZRUAG-VZVVOLIGSA-N
XLogP3.28
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[(3R,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]pyrido[1,2-a]pyrimidin-4-one;dihydrochloride with MolForge

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Related Compounds

(3R,3aS,6aR)-5-[(3,5-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171329641
2-[[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 55564882
2-[[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 17416419
(3S,3aS,6aR)-5-[2-(benzenesulfonyl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
CID 171711507
2-[[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 97253121
3-[2-[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-1,3-benzoxazol-2-one;dihydrochloride
CID 171330239
(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
CID 171708057
2-[[(3R)-3-methylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 104975427
2-[(4-hydroxypiperidin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 42883595
(3R,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
CID 171709735
2-[[(2S)-2-phenylmorpholin-4-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 92853203
2-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 72847658

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]pyrido[1,2-a]pyrimidin-4-one;dihydrochloride?
The IUPAC name of 2-[[(3R,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]pyrido[1,2-a]pyrimidin-4-one;dihydrochloride (CID 171329567) is 2-[[(3R,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]pyrido[1,2-a]pyrimidin-4-one;dihydrochloride.
What is the SMILES notation for 2-[[(3R,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]pyrido[1,2-a]pyrimidin-4-one;dihydrochloride?
The canonical SMILES for 2-[[(3R,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]pyrido[1,2-a]pyrimidin-4-one;dihydrochloride is COc1ccc([C@H]2[C@@H]3CN(Cc4cc(=O)n5ccccc5n4)C[C@@H]3CN2C)cc1.Cl.Cl.
What is the InChIKey of 2-[[(3R,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]pyrido[1,2-a]pyrimidin-4-one;dihydrochloride?
The InChIKey is OZCYLCPGZZRUAG-VZVVOLIGSA-N. The full InChI is InChI=1S/C23H26N4O2.2ClH/c1-25-12-17-13-26(14-18-11-22(28)27-10-4-3-5-21(27)24-18)15-20(17)23(25)16-6-8-19(29-2)9-7-16;;/h3-11,17,20,23H,12-15H2,1-2H3;2*1H/t17-,20+,23-;;/m0../s1.
What are the key properties of 2-[[(3R,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]pyrido[1,2-a]pyrimidin-4-one;dihydrochloride?
2-[[(3R,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]pyrido[1,2-a]pyrimidin-4-one;dihydrochloride has a molecular weight of 463.41 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]pyrido[1,2-a]pyrimidin-4-one;dihydrochloride is sourced from PubChem (CID 171329567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).