tert-butyl N-[6-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methylcarbamoyl]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methylcarbamate

C25H39N3O7 — CID 70949939

IUPACtert-butyl N-[6-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methylcarbamoyl]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc2c(c(C(=O)NC[C@@H]3CCN(CCCO)CC3O)c1)OCCCO2
InChIInChI=1S/C25H39N3O7/c1-25(2,3)35-24(32)27(4)18-13-19(22-21(14-18)33-11-6-12-34-22)23(31)26-15-17-7-9-28(8-5-10-29)16-20(17)30/h13-14,17,20,29-30H,5-12,15-16H2,1-4H3,(H,26,31)/t17-,20?/m0/s1
InChIKeyYUHVHVDFPIAULG-DIMJTDRSSA-N
MW493.60 g/mol
LogP2.01
Rot. Bonds7

About tert-butyl N-[6-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methylcarbamoyl]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methylcarbamate

tert-butyl N-[6-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methylcarbamoyl]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methylcarbamate (PubChem CID 70949939) has the molecular formula C25H39N3O7 and a molecular weight of 493.60 g/mol. Its IUPAC name is tert-butyl N-[6-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methylcarbamoyl]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methylcarbamoyl]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methylcarbamate
PubChem CID70949939
Molecular FormulaC25H39N3O7
Molecular Weight493.60 g/mol
Exact Mass493.28
IUPAC Nametert-butyl N-[6-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methylcarbamoyl]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc2c(c(C(=O)NC[C@@H]3CCN(CCCO)CC3O)c1)OCCCO2
InChIInChI=1S/C25H39N3O7/c1-25(2,3)35-24(32)27(4)18-13-19(22-21(14-18)33-11-6-12-34-22)23(31)26-15-17-7-9-28(8-5-10-29)16-20(17)30/h13-14,17,20,29-30H,5-12,15-16H2,1-4H3,(H,26,31)/t17-,20?/m0/s1
InChIKeyYUHVHVDFPIAULG-DIMJTDRSSA-N
XLogP2.01
TPSA120.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methylcarbamoyl]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[6-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methylcarbamoyl]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methylcarbamate (CID 70949939) is tert-butyl N-[6-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methylcarbamoyl]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[6-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methylcarbamoyl]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[6-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methylcarbamoyl]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cc2c(c(C(=O)NC[C@@H]3CCN(CCCO)CC3O)c1)OCCCO2.
What is the InChIKey of tert-butyl N-[6-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methylcarbamoyl]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methylcarbamate?
The InChIKey is YUHVHVDFPIAULG-DIMJTDRSSA-N. The full InChI is InChI=1S/C25H39N3O7/c1-25(2,3)35-24(32)27(4)18-13-19(22-21(14-18)33-11-6-12-34-22)23(31)26-15-17-7-9-28(8-5-10-29)16-20(17)30/h13-14,17,20,29-30H,5-12,15-16H2,1-4H3,(H,26,31)/t17-,20?/m0/s1.
What are the key properties of tert-butyl N-[6-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methylcarbamoyl]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methylcarbamate?
tert-butyl N-[6-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methylcarbamoyl]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methylcarbamate has a molecular weight of 493.60 g/mol, XLogP of 2.01, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methylcarbamoyl]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methylcarbamate is sourced from PubChem (CID 70949939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).