bis((2S,3S)-2,3-dihydroxybutanedioic acid);[1-[3-(dimethylamino)propyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate

C29H46N2O14 — CID 3041641

IUPACbis((2S,3S)-2,3-dihydroxybutanedioic acid);[1-[3-(dimethylamino)propyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate
SMILESCCC(=O)OC1(c2ccccc2)CC(C)N(CCCN(C)C)CC1C.O=C(O)[C@@H](O)[C@H](O)C(=O)O.O=C(O)[C@@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C21H34N2O2.2C4H6O6/c1-6-20(24)25-21(19-11-8-7-9-12-19)15-18(3)23(16-17(21)2)14-10-13-22(4)5;2*5-1(3(7)8)2(6)4(9)10/h7-9,11-12,17-18H,6,10,13-16H2,1-5H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t;2*1-,2-/m.00/s1
InChIKeyKUGODVRRWFJSTQ-ZYYAQZALSA-N
MW646.69 g/mol
LogP-0.73
Rot. Bonds13

About bis((2S,3S)-2,3-dihydroxybutanedioic acid);[1-[3-(dimethylamino)propyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate

bis((2S,3S)-2,3-dihydroxybutanedioic acid);[1-[3-(dimethylamino)propyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate (PubChem CID 3041641) has the molecular formula C29H46N2O14 and a molecular weight of 646.69 g/mol. Its IUPAC name is bis((2S,3S)-2,3-dihydroxybutanedioic acid);[1-[3-(dimethylamino)propyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate.

Molecular Properties

Compound Namebis((2S,3S)-2,3-dihydroxybutanedioic acid);[1-[3-(dimethylamino)propyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate
PubChem CID3041641
Molecular FormulaC29H46N2O14
Molecular Weight646.69 g/mol
Exact Mass646.29
IUPAC Namebis((2S,3S)-2,3-dihydroxybutanedioic acid);[1-[3-(dimethylamino)propyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate
SMILESCCC(=O)OC1(c2ccccc2)CC(C)N(CCCN(C)C)CC1C.O=C(O)[C@@H](O)[C@H](O)C(=O)O.O=C(O)[C@@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C21H34N2O2.2C4H6O6/c1-6-20(24)25-21(19-11-8-7-9-12-19)15-18(3)23(16-17(21)2)14-10-13-22(4)5;2*5-1(3(7)8)2(6)4(9)10/h7-9,11-12,17-18H,6,10,13-16H2,1-5H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t;2*1-,2-/m.00/s1
InChIKeyKUGODVRRWFJSTQ-ZYYAQZALSA-N
XLogP-0.73
TPSA262.90 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500646.69
LogP ≤ 5-0.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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Related Compounds

Metra
CID 120608
Deptropine citrate
CID 6604492
Morpholine, 3,4-dimethyl-2-phenyl-, d-, bitartrate
CID 517314
Phendimetrazine bitartrate
CID 6446660
3-(benzhydryloxy)-N,N-diethylbutan-1-amine 2-hydroxypropane-1,2,3-tricarboxylate
CID 16187828
Deptropine dihydrogen citrate
CID 16575
2,3-Dihydroxybutanedioic acid--1,3-dimethyl-4-phenylpiperidin-4-yl propanoate (1/1)
CID 115393
2,3-Dihydroxybutanedioic acid--3,4-dimethyl-2-phenylmorpholine (1/1)
CID 202063
3-alpha-((10,11-Dihydro-5H-dibenzo(a,d)cyclohepten-5-yl)oxy)-8-ethylnortropane citrate
CID 204028
4-Piperidinol, 2,5-dimethyl-1-(2-(dimethylamino)ethyl)-, benzoate, ditartrate, (D)-
CID 3039910
4-Piperidinol, 1-(2-(diethylamino)ethyl)-2,5-dimethyl-, benzoate, ditartrate, (D)-
CID 3039916
4-Piperidinol, 2,5-dimethyl-1-(3-(dimethylamino)propyl)-, benzoate, ditartrate, dihydrate, (D)-
CID 3039922

Frequently Asked Questions

What is the IUPAC name of bis((2S,3S)-2,3-dihydroxybutanedioic acid);[1-[3-(dimethylamino)propyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate?
The IUPAC name of bis((2S,3S)-2,3-dihydroxybutanedioic acid);[1-[3-(dimethylamino)propyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate (CID 3041641) is bis((2S,3S)-2,3-dihydroxybutanedioic acid);[1-[3-(dimethylamino)propyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate.
What is the SMILES notation for bis((2S,3S)-2,3-dihydroxybutanedioic acid);[1-[3-(dimethylamino)propyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate?
The canonical SMILES for bis((2S,3S)-2,3-dihydroxybutanedioic acid);[1-[3-(dimethylamino)propyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate is CCC(=O)OC1(c2ccccc2)CC(C)N(CCCN(C)C)CC1C.O=C(O)[C@@H](O)[C@H](O)C(=O)O.O=C(O)[C@@H](O)[C@H](O)C(=O)O.
What is the InChIKey of bis((2S,3S)-2,3-dihydroxybutanedioic acid);[1-[3-(dimethylamino)propyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate?
The InChIKey is KUGODVRRWFJSTQ-ZYYAQZALSA-N. The full InChI is InChI=1S/C21H34N2O2.2C4H6O6/c1-6-20(24)25-21(19-11-8-7-9-12-19)15-18(3)23(16-17(21)2)14-10-13-22(4)5;2*5-1(3(7)8)2(6)4(9)10/h7-9,11-12,17-18H,6,10,13-16H2,1-5H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t;2*1-,2-/m.00/s1.
What are the key properties of bis((2S,3S)-2,3-dihydroxybutanedioic acid);[1-[3-(dimethylamino)propyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate?
bis((2S,3S)-2,3-dihydroxybutanedioic acid);[1-[3-(dimethylamino)propyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate has a molecular weight of 646.69 g/mol, XLogP of -0.73, 13 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S,3S)-2,3-dihydroxybutanedioic acid);[1-[3-(dimethylamino)propyl]-2,5-dimethyl-4-phenylpiperidin-4-yl] propanoate is sourced from PubChem (CID 3041641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).