7-chloro-N-[[(3S,4S)-3-hydroxy-1-[2-[(6-oxo-1H-pyrimidin-2-yl)amino]ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C21H26ClN5O5 — CID 69415443

IUPAC7-chloro-N-[[(3S,4S)-3-hydroxy-1-[2-[(6-oxo-1H-pyrimidin-2-yl)amino]ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(NC[C@@H]1CCN(CCNc2nccc(=O)[nH]2)C[C@H]1O)c1cc(Cl)cc2c1OCCO2
InChIInChI=1S/C21H26ClN5O5/c22-14-9-15(19-17(10-14)31-7-8-32-19)20(30)25-11-13-2-5-27(12-16(13)28)6-4-24-21-23-3-1-18(29)26-21/h1,3,9-10,13,16,28H,2,4-8,11-12H2,(H,25,30)(H2,23,24,26,29)/t13-,16+/m0/s1
InChIKeyHIQKHCJQHUOCBJ-XJKSGUPXSA-N
MW463.92 g/mol
LogP0.72
Rot. Bonds7

About 7-chloro-N-[[(3S,4S)-3-hydroxy-1-[2-[(6-oxo-1H-pyrimidin-2-yl)amino]ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

7-chloro-N-[[(3S,4S)-3-hydroxy-1-[2-[(6-oxo-1H-pyrimidin-2-yl)amino]ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 69415443) has the molecular formula C21H26ClN5O5 and a molecular weight of 463.92 g/mol. Its IUPAC name is 7-chloro-N-[[(3S,4S)-3-hydroxy-1-[2-[(6-oxo-1H-pyrimidin-2-yl)amino]ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[[(3S,4S)-3-hydroxy-1-[2-[(6-oxo-1H-pyrimidin-2-yl)amino]ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID69415443
Molecular FormulaC21H26ClN5O5
Molecular Weight463.92 g/mol
Exact Mass463.16
IUPAC Name7-chloro-N-[[(3S,4S)-3-hydroxy-1-[2-[(6-oxo-1H-pyrimidin-2-yl)amino]ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(NC[C@@H]1CCN(CCNc2nccc(=O)[nH]2)C[C@H]1O)c1cc(Cl)cc2c1OCCO2
InChIInChI=1S/C21H26ClN5O5/c22-14-9-15(19-17(10-14)31-7-8-32-19)20(30)25-11-13-2-5-27(12-16(13)28)6-4-24-21-23-3-1-18(29)26-21/h1,3,9-10,13,16,28H,2,4-8,11-12H2,(H,25,30)(H2,23,24,26,29)/t13-,16+/m0/s1
InChIKeyHIQKHCJQHUOCBJ-XJKSGUPXSA-N
XLogP0.72
TPSA128.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.92
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 7-chloro-N-[[(3S,4S)-3-hydroxy-1-[2-[(6-oxo-1H-pyrimidin-2-yl)amino]ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[[(3S,4S)-3-hydroxy-1-[2-[(6-oxo-1H-pyrimidin-2-yl)amino]ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of 7-chloro-N-[[(3S,4S)-3-hydroxy-1-[2-[(6-oxo-1H-pyrimidin-2-yl)amino]ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 69415443) is 7-chloro-N-[[(3S,4S)-3-hydroxy-1-[2-[(6-oxo-1H-pyrimidin-2-yl)amino]ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for 7-chloro-N-[[(3S,4S)-3-hydroxy-1-[2-[(6-oxo-1H-pyrimidin-2-yl)amino]ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for 7-chloro-N-[[(3S,4S)-3-hydroxy-1-[2-[(6-oxo-1H-pyrimidin-2-yl)amino]ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is O=C(NC[C@@H]1CCN(CCNc2nccc(=O)[nH]2)C[C@H]1O)c1cc(Cl)cc2c1OCCO2.
What is the InChIKey of 7-chloro-N-[[(3S,4S)-3-hydroxy-1-[2-[(6-oxo-1H-pyrimidin-2-yl)amino]ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is HIQKHCJQHUOCBJ-XJKSGUPXSA-N. The full InChI is InChI=1S/C21H26ClN5O5/c22-14-9-15(19-17(10-14)31-7-8-32-19)20(30)25-11-13-2-5-27(12-16(13)28)6-4-24-21-23-3-1-18(29)26-21/h1,3,9-10,13,16,28H,2,4-8,11-12H2,(H,25,30)(H2,23,24,26,29)/t13-,16+/m0/s1.
What are the key properties of 7-chloro-N-[[(3S,4S)-3-hydroxy-1-[2-[(6-oxo-1H-pyrimidin-2-yl)amino]ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
7-chloro-N-[[(3S,4S)-3-hydroxy-1-[2-[(6-oxo-1H-pyrimidin-2-yl)amino]ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 463.92 g/mol, XLogP of 0.72, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[[(3S,4S)-3-hydroxy-1-[2-[(6-oxo-1H-pyrimidin-2-yl)amino]ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 69415443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).