6-chloro-N-[[(4S)-1-(3,3-dihydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide

C20H29ClN2O7 — CID 70949511

IUPAC6-chloro-N-[[(4S)-1-(3,3-dihydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide
SMILESCOc1c(Cl)cc(C(=O)NC[C@@H]2CCN(CCC(O)O)CC2OC)c2c1OCCO2
InChIInChI=1S/C20H29ClN2O7/c1-27-15-11-23(6-4-16(24)25)5-3-12(15)10-22-20(26)13-9-14(21)18(28-2)19-17(13)29-7-8-30-19/h9,12,15-16,24-25H,3-8,10-11H2,1-2H3,(H,22,26)/t12-,15?/m0/s1
InChIKeyLMONLTFDNPNTEF-SFVWDYPZSA-N
MW444.91 g/mol
LogP0.89
Rot. Bonds8

About 6-chloro-N-[[(4S)-1-(3,3-dihydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide

6-chloro-N-[[(4S)-1-(3,3-dihydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide (PubChem CID 70949511) has the molecular formula C20H29ClN2O7 and a molecular weight of 444.91 g/mol. Its IUPAC name is 6-chloro-N-[[(4S)-1-(3,3-dihydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[[(4S)-1-(3,3-dihydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide
PubChem CID70949511
Molecular FormulaC20H29ClN2O7
Molecular Weight444.91 g/mol
Exact Mass444.17
IUPAC Name6-chloro-N-[[(4S)-1-(3,3-dihydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide
SMILESCOc1c(Cl)cc(C(=O)NC[C@@H]2CCN(CCC(O)O)CC2OC)c2c1OCCO2
InChIInChI=1S/C20H29ClN2O7/c1-27-15-11-23(6-4-16(24)25)5-3-12(15)10-22-20(26)13-9-14(21)18(28-2)19-17(13)29-7-8-30-19/h9,12,15-16,24-25H,3-8,10-11H2,1-2H3,(H,22,26)/t12-,15?/m0/s1
InChIKeyLMONLTFDNPNTEF-SFVWDYPZSA-N
XLogP0.89
TPSA109.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.91
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 6-chloro-N-[[(4S)-1-(3,3-dihydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[[(4S)-1-butyl-3-methoxypiperidin-4-yl]methyl]-6-chloro-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 70949475
6-chloro-5-methoxy-N-[[(4S)-3-methoxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 70949466
7-chloro-6-methoxy-N-[[(4S)-3-methoxy-1-[2-(2-oxo-3-propan-2-ylimidazol-1-yl)ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
CID 70949344
7-chloro-N-[[(3S,4S)-3-hydroxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
CID 11201868
N-[[(3S,4S)-1-(3-cyanopropyl)-3-methoxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 71214475
7-chloro-N-[(4-hexyl-2-methoxycyclohexyl)methyl]-6-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
CID 163424371
8-cyano-N-[[(4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 70949981
7-chloro-N-[[(4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 70950009
6-bromo-7-chloro-N-[[(3S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
CID 71214547
4-amino-5-chloro-N-[[(3R,4R)-3-hydroxy-1-(4-oxopentyl)piperidin-4-yl]methyl]-2,3-dimethoxybenzamide;hydrate
CID 23382274
4-amino-5-chloro-N-[[(3S,4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 66706426
6-amino-5-chloro-N-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 89128526

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[(4S)-1-(3,3-dihydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The IUPAC name of 6-chloro-N-[[(4S)-1-(3,3-dihydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide (CID 70949511) is 6-chloro-N-[[(4S)-1-(3,3-dihydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-[[(4S)-1-(3,3-dihydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The canonical SMILES for 6-chloro-N-[[(4S)-1-(3,3-dihydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide is COc1c(Cl)cc(C(=O)NC[C@@H]2CCN(CCC(O)O)CC2OC)c2c1OCCO2.
What is the InChIKey of 6-chloro-N-[[(4S)-1-(3,3-dihydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The InChIKey is LMONLTFDNPNTEF-SFVWDYPZSA-N. The full InChI is InChI=1S/C20H29ClN2O7/c1-27-15-11-23(6-4-16(24)25)5-3-12(15)10-22-20(26)13-9-14(21)18(28-2)19-17(13)29-7-8-30-19/h9,12,15-16,24-25H,3-8,10-11H2,1-2H3,(H,22,26)/t12-,15?/m0/s1.
What are the key properties of 6-chloro-N-[[(4S)-1-(3,3-dihydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
6-chloro-N-[[(4S)-1-(3,3-dihydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide has a molecular weight of 444.91 g/mol, XLogP of 0.89, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[[(4S)-1-(3,3-dihydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide is sourced from PubChem (CID 70949511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).