ethyl 6-[[(2S)-2-hydroxy-3-(2-oxobenzimidazol-4-yl)oxypropyl]-piperidin-4-ylamino]pyridine-3-carboxylate

C23H27N5O5 — CID 70099575

IUPACethyl 6-[[(2S)-2-hydroxy-3-(2-oxobenzimidazol-4-yl)oxypropyl]-piperidin-4-ylamino]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N(C[C@H](O)COc2cccc3c2=NC(=O)N=3)C2CCNCC2)nc1
InChIInChI=1S/C23H27N5O5/c1-2-32-22(30)15-6-7-20(25-12-15)28(16-8-10-24-11-9-16)13-17(29)14-33-19-5-3-4-18-21(19)27-23(31)26-18/h3-7,12,16-17,24,29H,2,8-11,13-14H2,1H3/t17-/m0/s1
InChIKeyWITTWPDXFWQOLH-KRWDZBQOSA-N
MW453.50 g/mol
LogP0.63
Rot. Bonds9

About ethyl 6-[[(2S)-2-hydroxy-3-(2-oxobenzimidazol-4-yl)oxypropyl]-piperidin-4-ylamino]pyridine-3-carboxylate

ethyl 6-[[(2S)-2-hydroxy-3-(2-oxobenzimidazol-4-yl)oxypropyl]-piperidin-4-ylamino]pyridine-3-carboxylate (PubChem CID 70099575) has the molecular formula C23H27N5O5 and a molecular weight of 453.50 g/mol. Its IUPAC name is ethyl 6-[[(2S)-2-hydroxy-3-(2-oxobenzimidazol-4-yl)oxypropyl]-piperidin-4-ylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[(2S)-2-hydroxy-3-(2-oxobenzimidazol-4-yl)oxypropyl]-piperidin-4-ylamino]pyridine-3-carboxylate
PubChem CID70099575
Molecular FormulaC23H27N5O5
Molecular Weight453.50 g/mol
Exact Mass453.20
IUPAC Nameethyl 6-[[(2S)-2-hydroxy-3-(2-oxobenzimidazol-4-yl)oxypropyl]-piperidin-4-ylamino]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N(C[C@H](O)COc2cccc3c2=NC(=O)N=3)C2CCNCC2)nc1
InChIInChI=1S/C23H27N5O5/c1-2-32-22(30)15-6-7-20(25-12-15)28(16-8-10-24-11-9-16)13-17(29)14-33-19-5-3-4-18-21(19)27-23(31)26-18/h3-7,12,16-17,24,29H,2,8-11,13-14H2,1H3/t17-/m0/s1
InChIKeyWITTWPDXFWQOLH-KRWDZBQOSA-N
XLogP0.63
TPSA125.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 6-[[(2S)-2-hydroxy-3-(2-oxobenzimidazol-4-yl)oxypropyl]-piperidin-4-ylamino]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(R)-N-(8-(2-Hydroxy-3-morpholinopropoxy)-7-methoxy-2,3-dihydroimidazo[1,2-c]quinazolin-5-yl)-2-methylnicotinamide
CID 135905473
Methyl 5-bromo-2-[4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate
CID 60156214
methyl 5-bromo-2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate
CID 73295685
CID 118264113
CID 118264113
[1-(5-Methoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89487843
[1-(5-Ethoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89487897
[1-(3-Methoxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89487933
[1-(5-Propan-2-yloxycarbonyl-2-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 90351228
US8895549, Comparative Example 1
CID 135898495
6-amino-N-[8-(2-hydroxy-3-morpholin-4-ylpropoxy)-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]pyridine-3-carboxamide
CID 136331696
N-[8-[(2R)-3-[di(propan-2-yl)amino]-2-hydroxypropoxy]-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]-2-methylpyridine-3-carboxamide
CID 136331720
N-[8-[(2R)-2-hydroxy-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]pyridine-3-carboxamide
CID 136331752

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[(2S)-2-hydroxy-3-(2-oxobenzimidazol-4-yl)oxypropyl]-piperidin-4-ylamino]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[[(2S)-2-hydroxy-3-(2-oxobenzimidazol-4-yl)oxypropyl]-piperidin-4-ylamino]pyridine-3-carboxylate (CID 70099575) is ethyl 6-[[(2S)-2-hydroxy-3-(2-oxobenzimidazol-4-yl)oxypropyl]-piperidin-4-ylamino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[[(2S)-2-hydroxy-3-(2-oxobenzimidazol-4-yl)oxypropyl]-piperidin-4-ylamino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[[(2S)-2-hydroxy-3-(2-oxobenzimidazol-4-yl)oxypropyl]-piperidin-4-ylamino]pyridine-3-carboxylate is CCOC(=O)c1ccc(N(C[C@H](O)COc2cccc3c2=NC(=O)N=3)C2CCNCC2)nc1.
What is the InChIKey of ethyl 6-[[(2S)-2-hydroxy-3-(2-oxobenzimidazol-4-yl)oxypropyl]-piperidin-4-ylamino]pyridine-3-carboxylate?
The InChIKey is WITTWPDXFWQOLH-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27N5O5/c1-2-32-22(30)15-6-7-20(25-12-15)28(16-8-10-24-11-9-16)13-17(29)14-33-19-5-3-4-18-21(19)27-23(31)26-18/h3-7,12,16-17,24,29H,2,8-11,13-14H2,1H3/t17-/m0/s1.
What are the key properties of ethyl 6-[[(2S)-2-hydroxy-3-(2-oxobenzimidazol-4-yl)oxypropyl]-piperidin-4-ylamino]pyridine-3-carboxylate?
ethyl 6-[[(2S)-2-hydroxy-3-(2-oxobenzimidazol-4-yl)oxypropyl]-piperidin-4-ylamino]pyridine-3-carboxylate has a molecular weight of 453.50 g/mol, XLogP of 0.63, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[(2S)-2-hydroxy-3-(2-oxobenzimidazol-4-yl)oxypropyl]-piperidin-4-ylamino]pyridine-3-carboxylate is sourced from PubChem (CID 70099575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).