methyl 2-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate

C22H26ClN5O4 — CID 58451142

IUPACmethyl 2-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(N2C[C@@H](O)[C@H](N3CCN(C(=O)c4ccc(Cl)cc4)CC3)C2)n1
InChIInChI=1S/C22H26ClN5O4/c1-14-11-17(21(31)32-2)25-22(24-14)28-12-18(19(29)13-28)26-7-9-27(10-8-26)20(30)15-3-5-16(23)6-4-15/h3-6,11,18-19,29H,7-10,12-13H2,1-2H3/t18-,19-/m1/s1
InChIKeyMDTPLVXQZBUSIQ-RTBURBONSA-N
MW459.93 g/mol
LogP1.23
Rot. Bonds4

About methyl 2-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate

methyl 2-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate (PubChem CID 58451142) has the molecular formula C22H26ClN5O4 and a molecular weight of 459.93 g/mol. Its IUPAC name is methyl 2-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate
PubChem CID58451142
Molecular FormulaC22H26ClN5O4
Molecular Weight459.93 g/mol
Exact Mass459.17
IUPAC Namemethyl 2-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(N2C[C@@H](O)[C@H](N3CCN(C(=O)c4ccc(Cl)cc4)CC3)C2)n1
InChIInChI=1S/C22H26ClN5O4/c1-14-11-17(21(31)32-2)25-22(24-14)28-12-18(19(29)13-28)26-7-9-27(10-8-26)20(30)15-3-5-16(23)6-4-15/h3-6,11,18-19,29H,7-10,12-13H2,1-2H3/t18-,19-/m1/s1
InChIKeyMDTPLVXQZBUSIQ-RTBURBONSA-N
XLogP1.23
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate with MolForge

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Related Compounds

(4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone
CID 58451078
(4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone
CID 58683592
(4-chlorophenyl)-[4-[1-(4-chlorophenyl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone
CID 66968652
(4-chlorophenyl)-[4-[(3R,4R)-1-[5-(4-chlorophenyl)pyrimidin-2-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone
CID 58451050
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-ol
CID 66968405
methyl N-[4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]carbamate
CID 58450945
methyl N-[4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]carbamate
CID 76789479
(4-chlorophenyl)-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone
CID 68510310
ethyl 2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate
CID 66968382
4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]quinazoline-2-carboxylic acid
CID 11705706
4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]quinazoline-2-carboxylic acid
CID 67500490
(4-chlorophenyl)-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone
CID 68513632

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate?
The IUPAC name of methyl 2-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate (CID 58451142) is methyl 2-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate is COC(=O)c1cc(C)nc(N2C[C@@H](O)[C@H](N3CCN(C(=O)c4ccc(Cl)cc4)CC3)C2)n1.
What is the InChIKey of methyl 2-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate?
The InChIKey is MDTPLVXQZBUSIQ-RTBURBONSA-N. The full InChI is InChI=1S/C22H26ClN5O4/c1-14-11-17(21(31)32-2)25-22(24-14)28-12-18(19(29)13-28)26-7-9-27(10-8-26)20(30)15-3-5-16(23)6-4-15/h3-6,11,18-19,29H,7-10,12-13H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of methyl 2-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate?
methyl 2-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate has a molecular weight of 459.93 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 58451142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).