1-[6-(cyclopropylmethoxy)-3-[2-[1-[(1-pyridin-2-ylcyclopropyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine

C30H40N4O2 — CID 58018835

IUPAC1-[6-(cyclopropylmethoxy)-3-[2-[1-[(1-pyridin-2-ylcyclopropyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(CC4(c5ccccn5)CC4)CC3)noc12
InChIInChI=1S/C30H40N4O2/c1-33(2)19-25-27(35-20-23-6-7-23)11-9-24-26(32-36-29(24)25)10-8-22-12-17-34(18-13-22)21-30(14-15-30)28-5-3-4-16-31-28/h3-5,9,11,16,22-23H,6-8,10,12-15,17-21H2,1-2H3
InChIKeyBHYYJGUQJSBXNF-UHFFFAOYSA-N
MW488.68 g/mol
LogP5.45
Rot. Bonds11

About 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(1-pyridin-2-ylcyclopropyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine

1-[6-(cyclopropylmethoxy)-3-[2-[1-[(1-pyridin-2-ylcyclopropyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine (PubChem CID 58018835) has the molecular formula C30H40N4O2 and a molecular weight of 488.68 g/mol. Its IUPAC name is 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(1-pyridin-2-ylcyclopropyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[6-(cyclopropylmethoxy)-3-[2-[1-[(1-pyridin-2-ylcyclopropyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
PubChem CID58018835
Molecular FormulaC30H40N4O2
Molecular Weight488.68 g/mol
Exact Mass488.32
IUPAC Name1-[6-(cyclopropylmethoxy)-3-[2-[1-[(1-pyridin-2-ylcyclopropyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(CC4(c5ccccn5)CC4)CC3)noc12
InChIInChI=1S/C30H40N4O2/c1-33(2)19-25-27(35-20-23-6-7-23)11-9-24-26(32-36-29(24)25)10-8-22-12-17-34(18-13-22)21-30(14-15-30)28-5-3-4-16-31-28/h3-5,9,11,16,22-23H,6-8,10,12-15,17-21H2,1-2H3
InChIKeyBHYYJGUQJSBXNF-UHFFFAOYSA-N
XLogP5.45
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.68
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(1-pyridin-2-ylcyclopropyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(1-pyridin-2-ylcyclopropyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine (CID 58018835) is 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(1-pyridin-2-ylcyclopropyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(1-pyridin-2-ylcyclopropyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(1-pyridin-2-ylcyclopropyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine is CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(CC4(c5ccccn5)CC4)CC3)noc12.
What is the InChIKey of 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(1-pyridin-2-ylcyclopropyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The InChIKey is BHYYJGUQJSBXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O2/c1-33(2)19-25-27(35-20-23-6-7-23)11-9-24-26(32-36-29(24)25)10-8-22-12-17-34(18-13-22)21-30(14-15-30)28-5-3-4-16-31-28/h3-5,9,11,16,22-23H,6-8,10,12-15,17-21H2,1-2H3.
What are the key properties of 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(1-pyridin-2-ylcyclopropyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
1-[6-(cyclopropylmethoxy)-3-[2-[1-[(1-pyridin-2-ylcyclopropyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine has a molecular weight of 488.68 g/mol, XLogP of 5.45, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(1-pyridin-2-ylcyclopropyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 58018835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).