8-cyano-N-[[(4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide

C21H29N3O5 — CID 70949981

IUPAC8-cyano-N-[[(4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
SMILESCOC1CN(CCCO)CC[C@H]1CNC(=O)c1cc(C#N)cc2c1OCCCO2
InChIInChI=1S/C21H29N3O5/c1-27-19-14-24(5-2-7-25)6-4-16(19)13-23-21(26)17-10-15(12-22)11-18-20(17)29-9-3-8-28-18/h10-11,16,19,25H,2-9,13-14H2,1H3,(H,23,26)/t16-,19?/m0/s1
InChIKeyJXVNVOKKAXYCQF-UCFFOFKASA-N
MW403.48 g/mol
LogP1.17
Rot. Bonds7

About 8-cyano-N-[[(4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide

8-cyano-N-[[(4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide (PubChem CID 70949981) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is 8-cyano-N-[[(4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide.

Molecular Properties

Compound Name8-cyano-N-[[(4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
PubChem CID70949981
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Name8-cyano-N-[[(4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
SMILESCOC1CN(CCCO)CC[C@H]1CNC(=O)c1cc(C#N)cc2c1OCCCO2
InChIInChI=1S/C21H29N3O5/c1-27-19-14-24(5-2-7-25)6-4-16(19)13-23-21(26)17-10-15(12-22)11-18-20(17)29-9-3-8-28-18/h10-11,16,19,25H,2-9,13-14H2,1H3,(H,23,26)/t16-,19?/m0/s1
InChIKeyJXVNVOKKAXYCQF-UCFFOFKASA-N
XLogP1.17
TPSA104.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-cyano-N-[[(4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The IUPAC name of 8-cyano-N-[[(4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide (CID 70949981) is 8-cyano-N-[[(4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide.
What is the SMILES notation for 8-cyano-N-[[(4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The canonical SMILES for 8-cyano-N-[[(4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide is COC1CN(CCCO)CC[C@H]1CNC(=O)c1cc(C#N)cc2c1OCCCO2.
What is the InChIKey of 8-cyano-N-[[(4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The InChIKey is JXVNVOKKAXYCQF-UCFFOFKASA-N. The full InChI is InChI=1S/C21H29N3O5/c1-27-19-14-24(5-2-7-25)6-4-16(19)13-23-21(26)17-10-15(12-22)11-18-20(17)29-9-3-8-28-18/h10-11,16,19,25H,2-9,13-14H2,1H3,(H,23,26)/t16-,19?/m0/s1.
What are the key properties of 8-cyano-N-[[(4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
8-cyano-N-[[(4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide has a molecular weight of 403.48 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyano-N-[[(4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide is sourced from PubChem (CID 70949981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).