N-[[(4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-8-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide

C21H32N2O6 — CID 70949978

IUPACN-[[(4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-8-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
SMILESCOCCCN1CC[C@@H](CNC(=O)c2cc(OC)cc3c2OCCCO3)C(O)C1
InChIInChI=1S/C21H32N2O6/c1-26-8-3-6-23-7-5-15(18(24)14-23)13-22-21(25)17-11-16(27-2)12-19-20(17)29-10-4-9-28-19/h11-12,15,18,24H,3-10,13-14H2,1-2H3,(H,22,25)/t15-,18?/m0/s1
InChIKeyXHEUJOWPNHFIJO-BUSXIPJBSA-N
MW408.50 g/mol
LogP1.31
Rot. Bonds8

About N-[[(4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-8-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide

N-[[(4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-8-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide (PubChem CID 70949978) has the molecular formula C21H32N2O6 and a molecular weight of 408.50 g/mol. Its IUPAC name is N-[[(4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-8-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide.

Molecular Properties

Compound NameN-[[(4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-8-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
PubChem CID70949978
Molecular FormulaC21H32N2O6
Molecular Weight408.50 g/mol
Exact Mass408.23
IUPAC NameN-[[(4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-8-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
SMILESCOCCCN1CC[C@@H](CNC(=O)c2cc(OC)cc3c2OCCCO3)C(O)C1
InChIInChI=1S/C21H32N2O6/c1-26-8-3-6-23-7-5-15(18(24)14-23)13-22-21(25)17-11-16(27-2)12-19-20(17)29-10-4-9-28-19/h11-12,15,18,24H,3-10,13-14H2,1-2H3,(H,22,25)/t15-,18?/m0/s1
InChIKeyXHEUJOWPNHFIJO-BUSXIPJBSA-N
XLogP1.31
TPSA89.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-8-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The IUPAC name of N-[[(4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-8-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide (CID 70949978) is N-[[(4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-8-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide.
What is the SMILES notation for N-[[(4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-8-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The canonical SMILES for N-[[(4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-8-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide is COCCCN1CC[C@@H](CNC(=O)c2cc(OC)cc3c2OCCCO3)C(O)C1.
What is the InChIKey of N-[[(4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-8-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The InChIKey is XHEUJOWPNHFIJO-BUSXIPJBSA-N. The full InChI is InChI=1S/C21H32N2O6/c1-26-8-3-6-23-7-5-15(18(24)14-23)13-22-21(25)17-11-16(27-2)12-19-20(17)29-10-4-9-28-19/h11-12,15,18,24H,3-10,13-14H2,1-2H3,(H,22,25)/t15-,18?/m0/s1.
What are the key properties of N-[[(4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-8-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
N-[[(4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-8-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-8-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide is sourced from PubChem (CID 70949978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).