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

C28H32N4O3S — CID 22269262

IUPAC3-amino-6-[4-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
SMILESCCCc1cc(N2CCC(NCC(O)c3ccc4ccccc4c3)CC2)nc2sc(C(=O)O)c(N)c12
InChIInChI=1S/C28H32N4O3S/c1-2-5-20-15-23(31-27-24(20)25(29)26(36-27)28(34)35)32-12-10-21(11-13-32)30-16-22(33)19-9-8-17-6-3-4-7-18(17)14-19/h3-4,6-9,14-15,21-22,30,33H,2,5,10-13,16,29H2,1H3,(H,34,35)
InChIKeyCMTLKNLSBLPBBC-UHFFFAOYSA-N
MW504.66 g/mol
LogP4.97
Rot. Bonds8

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

3-amino-6-[4-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid (PubChem CID 22269262) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is 3-amino-6-[4-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-6-[4-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
PubChem CID22269262
Molecular FormulaC28H32N4O3S
Molecular Weight504.66 g/mol
Exact Mass504.22
IUPAC Name3-amino-6-[4-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
SMILESCCCc1cc(N2CCC(NCC(O)c3ccc4ccccc4c3)CC2)nc2sc(C(=O)O)c(N)c12
InChIInChI=1S/C28H32N4O3S/c1-2-5-20-15-23(31-27-24(20)25(29)26(36-27)28(34)35)32-12-10-21(11-13-32)30-16-22(33)19-9-8-17-6-3-4-7-18(17)14-19/h3-4,6-9,14-15,21-22,30,33H,2,5,10-13,16,29H2,1H3,(H,34,35)
InChIKeyCMTLKNLSBLPBBC-UHFFFAOYSA-N
XLogP4.97
TPSA111.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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-[[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-(3,4-difluorophenyl)-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide
CID 23586226
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-3-naphthalen-1-yloxypropyl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
CID 22269331
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-[[(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-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide
CID 23586268
3-amino-6-[4-[[2-hydroxy-2-(4-pyrimidin-5-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide
CID 23586272
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-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane
CID 162198529

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 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) is 3-amino-6-[4-[(2-hydroxy-2-naphthalen-2-ylethyl)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-2-naphthalen-2-ylethyl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 3-amino-6-[4-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid is CCCc1cc(N2CCC(NCC(O)c3ccc4ccccc4c3)CC2)nc2sc(C(=O)O)c(N)c12.
What is the InChIKey of 3-amino-6-[4-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is CMTLKNLSBLPBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S/c1-2-5-20-15-23(31-27-24(20)25(29)26(36-27)28(34)35)32-12-10-21(11-13-32)30-16-22(33)19-9-8-17-6-3-4-7-18(17)14-19/h3-4,6-9,14-15,21-22,30,33H,2,5,10-13,16,29H2,1H3,(H,34,35).
What are the key properties of 3-amino-6-[4-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid?
3-amino-6-[4-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 504.66 g/mol, XLogP of 4.97, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[4-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 22269262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).