3-amino-6-[4-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid

C29H34N4O4S — CID 22269331

IUPAC3-amino-6-[4-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
SMILESCCCc1cc(N2CCC(NCC(O)COc3cccc4ccccc34)CC2)nc2sc(C(=O)O)c(N)c12
InChIInChI=1S/C29H34N4O4S/c1-2-6-19-15-24(32-28-25(19)26(30)27(38-28)29(35)36)33-13-11-20(12-14-33)31-16-21(34)17-37-23-10-5-8-18-7-3-4-9-22(18)23/h3-5,7-10,15,20-21,31,34H,2,6,11-14,16-17,30H2,1H3,(H,35,36)
InChIKeyBLISVDFBRSGIKB-UHFFFAOYSA-N
MW534.68 g/mol
LogP4.68
Rot. Bonds10

About 3-amino-6-[4-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid

3-amino-6-[4-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid (PubChem CID 22269331) has the molecular formula C29H34N4O4S and a molecular weight of 534.68 g/mol. Its IUPAC name is 3-amino-6-[4-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-6-[4-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
PubChem CID22269331
Molecular FormulaC29H34N4O4S
Molecular Weight534.68 g/mol
Exact Mass534.23
IUPAC Name3-amino-6-[4-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
SMILESCCCc1cc(N2CCC(NCC(O)COc3cccc4ccccc34)CC2)nc2sc(C(=O)O)c(N)c12
InChIInChI=1S/C29H34N4O4S/c1-2-6-19-15-24(32-28-25(19)26(30)27(38-28)29(35)36)33-13-11-20(12-14-33)31-16-21(34)17-37-23-10-5-8-18-7-3-4-9-22(18)23/h3-5,7-10,15,20-21,31,34H,2,6,11-14,16-17,30H2,1H3,(H,35,36)
InChIKeyBLISVDFBRSGIKB-UHFFFAOYSA-N
XLogP4.68
TPSA120.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.68
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3-amino-6-[4-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
CID 22269262
3-amino-6-[4-[(2-hydroxy-2-naphthalen-1-ylethyl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide
CID 10255538
3-amino-6-[4-[(2-hydroxy-3-quinolin-6-yloxypropyl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide
CID 11295560
3-amino-6-[4-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
CID 22269344
3-amino-6-[4-[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
CID 22269074
3-amino-6-[4-[[2-hydroxy-2-(4-phenylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane
CID 161274110
3-amino-6-[4-(methylcarbamoylamino)piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
CID 22278562
[3-amino-6-[4-[[(2R)-2-hydroxy-2-phenylethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridin-2-yl] carbamate
CID 69132133
3-amino-6-[4-[[2-hydroxy-2-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
CID 23405991
3-amino-6-[4-[[2-hydroxy-2-(3-pyridin-2-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide
CID 23586250
3-amino-6-[4-(dimethylamino)piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
CID 22278580
3-amino-6-[4-[[2-hydroxy-2-[4-[(3-nitrophenyl)methylcarbamoyl]phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
CID 22269101

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 3-amino-6-[4-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid (CID 22269331) is 3-amino-6-[4-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-amino-6-[4-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 3-amino-6-[4-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid is CCCc1cc(N2CCC(NCC(O)COc3cccc4ccccc34)CC2)nc2sc(C(=O)O)c(N)c12.
What is the InChIKey of 3-amino-6-[4-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is BLISVDFBRSGIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4S/c1-2-6-19-15-24(32-28-25(19)26(30)27(38-28)29(35)36)33-13-11-20(12-14-33)31-16-21(34)17-37-23-10-5-8-18-7-3-4-9-22(18)23/h3-5,7-10,15,20-21,31,34H,2,6,11-14,16-17,30H2,1H3,(H,35,36).
What are the key properties of 3-amino-6-[4-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid?
3-amino-6-[4-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 534.68 g/mol, XLogP of 4.68, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[4-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 22269331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).