(3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(7-chloroquinoxalin-2-yl)pyrrolidin-3-ol

C23H25Cl2N5O — CID 58451135

IUPAC(3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(7-chloroquinoxalin-2-yl)pyrrolidin-3-ol
SMILESO[C@H]1CN(c2cnc3ccc(Cl)cc3n2)C[C@@H]1N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H25Cl2N5O/c24-17-3-1-16(2-4-17)13-28-7-9-29(10-8-28)21-14-30(15-22(21)31)23-12-26-19-6-5-18(25)11-20(19)27-23/h1-6,11-12,21-22,31H,7-10,13-15H2/t21-,22-/m0/s1
InChIKeyXMFFZFQDKSXNLJ-VXKWHMMOSA-N
MW458.39 g/mol
LogP3.30
Rot. Bonds4

About (3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(7-chloroquinoxalin-2-yl)pyrrolidin-3-ol

(3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(7-chloroquinoxalin-2-yl)pyrrolidin-3-ol (PubChem CID 58451135) has the molecular formula C23H25Cl2N5O and a molecular weight of 458.39 g/mol. Its IUPAC name is (3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(7-chloroquinoxalin-2-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(7-chloroquinoxalin-2-yl)pyrrolidin-3-ol
PubChem CID58451135
Molecular FormulaC23H25Cl2N5O
Molecular Weight458.39 g/mol
Exact Mass457.14
IUPAC Name(3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(7-chloroquinoxalin-2-yl)pyrrolidin-3-ol
SMILESO[C@H]1CN(c2cnc3ccc(Cl)cc3n2)C[C@@H]1N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H25Cl2N5O/c24-17-3-1-16(2-4-17)13-28-7-9-29(10-8-28)21-14-30(15-22(21)31)23-12-26-19-6-5-18(25)11-20(19)27-23/h1-6,11-12,21-22,31H,7-10,13-15H2/t21-,22-/m0/s1
InChIKeyXMFFZFQDKSXNLJ-VXKWHMMOSA-N
XLogP3.30
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(7-chloroquinoxalin-2-yl)pyrrolidin-3-ol
CID 66968484
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-pyrimidin-2-ylpyrrolidin-3-ol
CID 66968326
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-ol
CID 66968405
1-(1H-benzimidazol-2-yl)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrrolidin-3-ol
CID 66968497
(3R,4R)-1-[4-(4-chloroanilino)pyrimidin-2-yl]-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pyrrolidin-3-ol
CID 58451027
(3S,4S)-4-piperidin-1-yl-1-quinoxalin-2-ylpyrrolidin-3-ol
CID 146039078
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-[7-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol
CID 66968560
(3R,4R)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4-fluoronaphthalen-1-yl)pyrrolidin-3-ol
CID 58451033
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4-fluoronaphthalen-1-yl)pyrrolidin-3-ol
CID 66968562
2-[(3R,4R)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 58683584
(2-amino-4-chlorophenyl)-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone
CID 86645327
6-chloro-2-piperidin-1-ylquinoxaline
CID 171705162

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(7-chloroquinoxalin-2-yl)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(7-chloroquinoxalin-2-yl)pyrrolidin-3-ol (CID 58451135) is (3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(7-chloroquinoxalin-2-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(7-chloroquinoxalin-2-yl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(7-chloroquinoxalin-2-yl)pyrrolidin-3-ol is O[C@H]1CN(c2cnc3ccc(Cl)cc3n2)C[C@@H]1N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of (3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(7-chloroquinoxalin-2-yl)pyrrolidin-3-ol?
The InChIKey is XMFFZFQDKSXNLJ-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H25Cl2N5O/c24-17-3-1-16(2-4-17)13-28-7-9-29(10-8-28)21-14-30(15-22(21)31)23-12-26-19-6-5-18(25)11-20(19)27-23/h1-6,11-12,21-22,31H,7-10,13-15H2/t21-,22-/m0/s1.
What are the key properties of (3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(7-chloroquinoxalin-2-yl)pyrrolidin-3-ol?
(3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(7-chloroquinoxalin-2-yl)pyrrolidin-3-ol has a molecular weight of 458.39 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(7-chloroquinoxalin-2-yl)pyrrolidin-3-ol is sourced from PubChem (CID 58451135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).