(5-chloro-2,4-dihydroxyphenyl)-[2-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]pyrrolidin-1-yl]methanone

C24H29ClN2O4 — CID 71095908

IUPAC(5-chloro-2,4-dihydroxyphenyl)-[2-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Cl)c(O)cc1O)N1CCCC1c1cccc(CN2CCC(CO)CC2)c1
InChIInChI=1S/C24H29ClN2O4/c25-20-12-19(22(29)13-23(20)30)24(31)27-8-2-5-21(27)18-4-1-3-17(11-18)14-26-9-6-16(15-28)7-10-26/h1,3-4,11-13,16,21,28-30H,2,5-10,14-15H2
InChIKeyBGAJMYQJTRUGSR-UHFFFAOYSA-N
MW444.96 g/mol
LogP3.93
Rot. Bonds5

About (5-chloro-2,4-dihydroxyphenyl)-[2-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]pyrrolidin-1-yl]methanone

(5-chloro-2,4-dihydroxyphenyl)-[2-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]pyrrolidin-1-yl]methanone (PubChem CID 71095908) has the molecular formula C24H29ClN2O4 and a molecular weight of 444.96 g/mol. Its IUPAC name is (5-chloro-2,4-dihydroxyphenyl)-[2-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2,4-dihydroxyphenyl)-[2-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]pyrrolidin-1-yl]methanone
PubChem CID71095908
Molecular FormulaC24H29ClN2O4
Molecular Weight444.96 g/mol
Exact Mass444.18
IUPAC Name(5-chloro-2,4-dihydroxyphenyl)-[2-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Cl)c(O)cc1O)N1CCCC1c1cccc(CN2CCC(CO)CC2)c1
InChIInChI=1S/C24H29ClN2O4/c25-20-12-19(22(29)13-23(20)30)24(31)27-8-2-5-21(27)18-4-1-3-17(11-18)14-26-9-6-16(15-28)7-10-26/h1,3-4,11-13,16,21,28-30H,2,5-10,14-15H2
InChIKeyBGAJMYQJTRUGSR-UHFFFAOYSA-N
XLogP3.93
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(5-chloro-2,4-dihydroxyphenyl)-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone
CID 71096010
(5-chloro-2,4-dihydroxyphenyl)-[2-[4-[(cyclopropylmethylamino)methyl]phenyl]pyrrolidin-1-yl]methanone
CID 71096098
[2-(4-bromophenyl)pyrrolidin-1-yl]-(5-chloro-2,4-dihydroxyphenyl)methanone
CID 71096055
[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methanol
CID 47035134
azetidin-1-yl-[4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]methanone
CID 44590148
(2,5-dichlorophenyl)-(2-phenylpyrrolidin-1-yl)methanone
CID 42934940
ethane;methyl 4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylbenzoate
CID 143322527
N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]cyclobutanecarboxamide
CID 110921226
[2-(3-bromophenyl)pyrrolidin-1-yl]-(3-chloro-4-pyridinyl)methanone
CID 66484320
(3,4-dihydroxyphenyl)-[2-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]pyrrolidin-1-yl]methanone
CID 143664610
3-[2-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]ethyl]-2-methylbenzamide
CID 91058857
4-chloro-3-[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]benzonitrile
CID 166193513

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2,4-dihydroxyphenyl)-[2-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (5-chloro-2,4-dihydroxyphenyl)-[2-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]pyrrolidin-1-yl]methanone (CID 71095908) is (5-chloro-2,4-dihydroxyphenyl)-[2-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2,4-dihydroxyphenyl)-[2-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-chloro-2,4-dihydroxyphenyl)-[2-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]pyrrolidin-1-yl]methanone is O=C(c1cc(Cl)c(O)cc1O)N1CCCC1c1cccc(CN2CCC(CO)CC2)c1.
What is the InChIKey of (5-chloro-2,4-dihydroxyphenyl)-[2-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]pyrrolidin-1-yl]methanone?
The InChIKey is BGAJMYQJTRUGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O4/c25-20-12-19(22(29)13-23(20)30)24(31)27-8-2-5-21(27)18-4-1-3-17(11-18)14-26-9-6-16(15-28)7-10-26/h1,3-4,11-13,16,21,28-30H,2,5-10,14-15H2.
What are the key properties of (5-chloro-2,4-dihydroxyphenyl)-[2-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]pyrrolidin-1-yl]methanone?
(5-chloro-2,4-dihydroxyphenyl)-[2-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 444.96 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2,4-dihydroxyphenyl)-[2-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 71095908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).