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

C26H28ClN5O4 — CID 58451048

IUPACmethyl 4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-methylquinazoline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(C)nc(N3C[C@H](O)[C@@H](N4CCN(C(=O)c5ccc(Cl)cc5)CC4)C3)c2c1
InChIInChI=1S/C26H28ClN5O4/c1-16-28-21-8-5-18(26(35)36-2)13-20(21)24(29-16)32-14-22(23(33)15-32)30-9-11-31(12-10-30)25(34)17-3-6-19(27)7-4-17/h3-8,13,22-23,33H,9-12,14-15H2,1-2H3/t22-,23-/m0/s1
InChIKeyJACKRWGUUVMKOC-GOTSBHOMSA-N
MW509.99 g/mol
LogP2.39
Rot. Bonds4

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

methyl 4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-methylquinazoline-6-carboxylate (PubChem CID 58451048) has the molecular formula C26H28ClN5O4 and a molecular weight of 509.99 g/mol. Its IUPAC name is methyl 4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-methylquinazoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-methylquinazoline-6-carboxylate
PubChem CID58451048
Molecular FormulaC26H28ClN5O4
Molecular Weight509.99 g/mol
Exact Mass509.18
IUPAC Namemethyl 4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-methylquinazoline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(C)nc(N3C[C@H](O)[C@@H](N4CCN(C(=O)c5ccc(Cl)cc5)CC4)C3)c2c1
InChIInChI=1S/C26H28ClN5O4/c1-16-28-21-8-5-18(26(35)36-2)13-20(21)24(29-16)32-14-22(23(33)15-32)30-9-11-31(12-10-30)25(34)17-3-6-19(27)7-4-17/h3-8,13,22-23,33H,9-12,14-15H2,1-2H3/t22-,23-/m0/s1
InChIKeyJACKRWGUUVMKOC-GOTSBHOMSA-N
XLogP2.39
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.99
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]benzoate
CID 171348590
Ethyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate
CID 1180377
4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylic acid
CID 56972134
(4-chlorophenyl)-[(3S,4S)-3-hydroxy-4-[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]methanone
CID 57982380
methyl 4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate
CID 58450958
4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxamide
CID 58450973
(4-Chloro-phenyl)-{4-[(3S,4S)-4-hydroxy-1-(6-methoxy-2-trifluoromethyl-quinazolin-4-yl)-pyrrolidin-3-yl]-piperazin-1-yl}-methanone
CID 58450977
4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-N-methyl-2-(trifluoromethyl)quinazoline-6-carboxamide
CID 58451001
(4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone
CID 58451024
(4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone
CID 58451035
4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-5-carboxylic acid
CID 58451045
(4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[6-(hydroxymethyl)-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone
CID 58451062

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-methylquinazoline-6-carboxylate?
The IUPAC name of methyl 4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-methylquinazoline-6-carboxylate (CID 58451048) is methyl 4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-methylquinazoline-6-carboxylate.
What is the SMILES notation for methyl 4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-methylquinazoline-6-carboxylate?
The canonical SMILES for methyl 4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-methylquinazoline-6-carboxylate is COC(=O)c1ccc2nc(C)nc(N3C[C@H](O)[C@@H](N4CCN(C(=O)c5ccc(Cl)cc5)CC4)C3)c2c1.
What is the InChIKey of methyl 4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-methylquinazoline-6-carboxylate?
The InChIKey is JACKRWGUUVMKOC-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H28ClN5O4/c1-16-28-21-8-5-18(26(35)36-2)13-20(21)24(29-16)32-14-22(23(33)15-32)30-9-11-31(12-10-30)25(34)17-3-6-19(27)7-4-17/h3-8,13,22-23,33H,9-12,14-15H2,1-2H3/t22-,23-/m0/s1.
What are the key properties of methyl 4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-methylquinazoline-6-carboxylate?
methyl 4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-methylquinazoline-6-carboxylate has a molecular weight of 509.99 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-methylquinazoline-6-carboxylate is sourced from PubChem (CID 58451048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).