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

C21H29N3O5 — CID 71214475

IUPACN-[[(3S,4S)-1-(3-cyanopropyl)-3-methoxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide
SMILESCOc1ccc(C(=O)NC[C@@H]2CCN(CCCC#N)C[C@H]2OC)c2c1OCCO2
InChIInChI=1S/C21H29N3O5/c1-26-17-6-5-16(19-20(17)29-12-11-28-19)21(25)23-13-15-7-10-24(9-4-3-8-22)14-18(15)27-2/h5-6,15,18H,3-4,7,9-14H2,1-2H3,(H,23,25)/t15-,18+/m0/s1
InChIKeyMXXXJGCWGDQNNJ-MAUKXSAKSA-N
MW403.48 g/mol
LogP1.84
Rot. Bonds8

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

N-[[(3S,4S)-1-(3-cyanopropyl)-3-methoxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide (PubChem CID 71214475) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is N-[[(3S,4S)-1-(3-cyanopropyl)-3-methoxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide.

Molecular Properties

Compound NameN-[[(3S,4S)-1-(3-cyanopropyl)-3-methoxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide
PubChem CID71214475
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC NameN-[[(3S,4S)-1-(3-cyanopropyl)-3-methoxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide
SMILESCOc1ccc(C(=O)NC[C@@H]2CCN(CCCC#N)C[C@H]2OC)c2c1OCCO2
InChIInChI=1S/C21H29N3O5/c1-26-17-6-5-16(19-20(17)29-12-11-28-19)21(25)23-13-15-7-10-24(9-4-3-8-22)14-18(15)27-2/h5-6,15,18H,3-4,7,9-14H2,1-2H3,(H,23,25)/t15-,18+/m0/s1
InChIKeyMXXXJGCWGDQNNJ-MAUKXSAKSA-N
XLogP1.84
TPSA93.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[(4S)-1-butyl-3-hydroxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 70949518
5-methoxy-N-[[(4S)-3-methoxypiperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 70884035
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-N-[[(4S)-1-(3,3-dihydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 70949511
8-cyano-N-[[(4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 70949981
6-fluoro-N-[[(3S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
CID 147730035
N-[[(4S)-3-hydroxy-1-[4-(methylamino)butyl]piperidin-4-yl]methyl]-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 70949459
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-[[(4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 70950009
N-[[(4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-8-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 70949978
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 N-[[(3S,4S)-1-(3-cyanopropyl)-3-methoxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The IUPAC name of N-[[(3S,4S)-1-(3-cyanopropyl)-3-methoxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide (CID 71214475) is N-[[(3S,4S)-1-(3-cyanopropyl)-3-methoxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide.
What is the SMILES notation for N-[[(3S,4S)-1-(3-cyanopropyl)-3-methoxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The canonical SMILES for N-[[(3S,4S)-1-(3-cyanopropyl)-3-methoxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide is COc1ccc(C(=O)NC[C@@H]2CCN(CCCC#N)C[C@H]2OC)c2c1OCCO2.
What is the InChIKey of N-[[(3S,4S)-1-(3-cyanopropyl)-3-methoxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The InChIKey is MXXXJGCWGDQNNJ-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-26-17-6-5-16(19-20(17)29-12-11-28-19)21(25)23-13-15-7-10-24(9-4-3-8-22)14-18(15)27-2/h5-6,15,18H,3-4,7,9-14H2,1-2H3,(H,23,25)/t15-,18+/m0/s1.
What are the key properties of N-[[(3S,4S)-1-(3-cyanopropyl)-3-methoxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
N-[[(3S,4S)-1-(3-cyanopropyl)-3-methoxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide has a molecular weight of 403.48 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4S)-1-(3-cyanopropyl)-3-methoxypiperidin-4-yl]methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxamide is sourced from PubChem (CID 71214475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).