[2-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclopropyl]methanol

C26H39N3O3 — CID 68916893

IUPAC[2-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclopropyl]methanol
SMILESCN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(CC4CC4CO)CC3)noc12
InChIInChI=1S/C26H39N3O3/c1-28(2)15-23-25(31-17-19-3-4-19)8-6-22-24(27-32-26(22)23)7-5-18-9-11-29(12-10-18)14-20-13-21(20)16-30/h6,8,18-21,30H,3-5,7,9-17H2,1-2H3
InChIKeyGHGZVAYJMPULEZ-UHFFFAOYSA-N
MW441.62 g/mol
LogP3.95
Rot. Bonds11

About [2-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclopropyl]methanol

[2-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclopropyl]methanol (PubChem CID 68916893) has the molecular formula C26H39N3O3 and a molecular weight of 441.62 g/mol. Its IUPAC name is [2-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclopropyl]methanol.

Molecular Properties

Compound Name[2-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclopropyl]methanol
PubChem CID68916893
Molecular FormulaC26H39N3O3
Molecular Weight441.62 g/mol
Exact Mass441.30
IUPAC Name[2-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclopropyl]methanol
SMILESCN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(CC4CC4CO)CC3)noc12
InChIInChI=1S/C26H39N3O3/c1-28(2)15-23-25(31-17-19-3-4-19)8-6-22-24(27-32-26(22)23)7-5-18-9-11-29(12-10-18)14-20-13-21(20)16-30/h6,8,18-21,30H,3-5,7,9-17H2,1-2H3
InChIKeyGHGZVAYJMPULEZ-UHFFFAOYSA-N
XLogP3.95
TPSA61.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclopropyl]methanol?
The IUPAC name of [2-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclopropyl]methanol (CID 68916893) is [2-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclopropyl]methanol.
What is the SMILES notation for [2-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclopropyl]methanol?
The canonical SMILES for [2-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclopropyl]methanol is CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(CC4CC4CO)CC3)noc12.
What is the InChIKey of [2-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclopropyl]methanol?
The InChIKey is GHGZVAYJMPULEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O3/c1-28(2)15-23-25(31-17-19-3-4-19)8-6-22-24(27-32-26(22)23)7-5-18-9-11-29(12-10-18)14-20-13-21(20)16-30/h6,8,18-21,30H,3-5,7,9-17H2,1-2H3.
What are the key properties of [2-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclopropyl]methanol?
[2-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclopropyl]methanol has a molecular weight of 441.62 g/mol, XLogP of 3.95, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclopropyl]methanol is sourced from PubChem (CID 68916893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).