(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[(5-formyl-2-pyridinyl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate

C29H33N4O4+ — CID 87066199

IUPAC(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[(5-formyl-2-pyridinyl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate
SMILESC[N+]1(C)CCC(OC(=O)Nc2cc(CCC(=O)Nc3ccc(C=O)cn3)ccc2-c2ccccc2)CC1
InChIInChI=1S/C29H32N4O4/c1-33(2)16-14-24(15-17-33)37-29(36)31-26-18-21(8-11-25(26)23-6-4-3-5-7-23)10-13-28(35)32-27-12-9-22(20-34)19-30-27/h3-9,11-12,18-20,24H,10,13-17H2,1-2H3,(H-,30,31,32,34,35,36)/p+1
InChIKeyHHOWQMGPPMCSNX-UHFFFAOYSA-O
MW501.61 g/mol
LogP4.92
Rot. Bonds8

About (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[(5-formyl-2-pyridinyl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate

(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[(5-formyl-2-pyridinyl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate (PubChem CID 87066199) has the molecular formula C29H33N4O4+ and a molecular weight of 501.61 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[(5-formyl-2-pyridinyl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate.

Molecular Properties

Compound Name(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[(5-formyl-2-pyridinyl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate
PubChem CID87066199
Molecular FormulaC29H33N4O4+
Molecular Weight501.61 g/mol
Exact Mass501.25
IUPAC Name(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[(5-formyl-2-pyridinyl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate
SMILESC[N+]1(C)CCC(OC(=O)Nc2cc(CCC(=O)Nc3ccc(C=O)cn3)ccc2-c2ccccc2)CC1
InChIInChI=1S/C29H32N4O4/c1-33(2)16-14-24(15-17-33)37-29(36)31-26-18-21(8-11-25(26)23-6-4-3-5-7-23)10-13-28(35)32-27-12-9-22(20-34)19-30-27/h3-9,11-12,18-20,24H,10,13-17H2,1-2H3,(H-,30,31,32,34,35,36)/p+1
InChIKeyHHOWQMGPPMCSNX-UHFFFAOYSA-O
XLogP4.92
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-(4-formyl-N-methylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate
CID 87066286
[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[4-[(5-formyl-2-pyridinyl)amino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 141283646
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 66597802
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 66597083
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-(hydroxymethyl)-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 66597362
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[3-chloro-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate iodide
CID 66597079
(1,1-dimethylpiperidin-1-ium-4-yl) N-[4-[4-[4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 66597622
[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-(4-formyl-2-methylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate
CID 87066318
[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-[(6-formylnaphthalen-2-yl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 87066256
[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-(4-formyl-2-methylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate iodide
CID 87138818
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 66597379
[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[5-(4-formylanilino)-5-oxopentyl]-2-phenylphenyl]carbamate
CID 141283640

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[(5-formyl-2-pyridinyl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate?
The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[(5-formyl-2-pyridinyl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate (CID 87066199) is (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[(5-formyl-2-pyridinyl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate.
What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[(5-formyl-2-pyridinyl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate?
The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[(5-formyl-2-pyridinyl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate is C[N+]1(C)CCC(OC(=O)Nc2cc(CCC(=O)Nc3ccc(C=O)cn3)ccc2-c2ccccc2)CC1.
What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[(5-formyl-2-pyridinyl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate?
The InChIKey is HHOWQMGPPMCSNX-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H32N4O4/c1-33(2)16-14-24(15-17-33)37-29(36)31-26-18-21(8-11-25(26)23-6-4-3-5-7-23)10-13-28(35)32-27-12-9-22(20-34)19-30-27/h3-9,11-12,18-20,24H,10,13-17H2,1-2H3,(H-,30,31,32,34,35,36)/p+1.
What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[(5-formyl-2-pyridinyl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate?
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[(5-formyl-2-pyridinyl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate has a molecular weight of 501.61 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[(5-formyl-2-pyridinyl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 87066199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).