1-[6-(cyclopropylmethoxy)-3-[2-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine

C30H38N4O2 — CID 58018365

IUPAC1-[6-(cyclopropylmethoxy)-3-[2-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4ccc5[nH]ccc5c4)CC3)noc12
InChIInChI=1S/C30H38N4O2/c1-33(2)19-26-29(35-20-22-3-4-22)10-7-25-28(32-36-30(25)26)9-5-21-12-15-34(16-13-21)18-23-6-8-27-24(17-23)11-14-31-27/h6-8,10-11,14,17,21-22,31H,3-5,9,12-13,15-16,18-20H2,1-2H3
InChIKeyPWHHUSQMNQZHSR-UHFFFAOYSA-N
MW486.66 g/mol
LogP6.00
Rot. Bonds10

About 1-[6-(cyclopropylmethoxy)-3-[2-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine

1-[6-(cyclopropylmethoxy)-3-[2-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine (PubChem CID 58018365) has the molecular formula C30H38N4O2 and a molecular weight of 486.66 g/mol. Its IUPAC name is 1-[6-(cyclopropylmethoxy)-3-[2-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[6-(cyclopropylmethoxy)-3-[2-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
PubChem CID58018365
Molecular FormulaC30H38N4O2
Molecular Weight486.66 g/mol
Exact Mass486.30
IUPAC Name1-[6-(cyclopropylmethoxy)-3-[2-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4ccc5[nH]ccc5c4)CC3)noc12
InChIInChI=1S/C30H38N4O2/c1-33(2)19-26-29(35-20-22-3-4-22)10-7-25-28(32-36-30(25)26)9-5-21-12-15-34(16-13-21)18-23-6-8-27-24(17-23)11-14-31-27/h6-8,10-11,14,17,21-22,31H,3-5,9,12-13,15-16,18-20H2,1-2H3
InChIKeyPWHHUSQMNQZHSR-UHFFFAOYSA-N
XLogP6.00
TPSA57.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(cyclopropylmethoxy)-3-[2-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[6-(cyclopropylmethoxy)-3-[2-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine (CID 58018365) is 1-[6-(cyclopropylmethoxy)-3-[2-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[6-(cyclopropylmethoxy)-3-[2-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[6-(cyclopropylmethoxy)-3-[2-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine is CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4ccc5[nH]ccc5c4)CC3)noc12.
What is the InChIKey of 1-[6-(cyclopropylmethoxy)-3-[2-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The InChIKey is PWHHUSQMNQZHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O2/c1-33(2)19-26-29(35-20-22-3-4-22)10-7-25-28(32-36-30(25)26)9-5-21-12-15-34(16-13-21)18-23-6-8-27-24(17-23)11-14-31-27/h6-8,10-11,14,17,21-22,31H,3-5,9,12-13,15-16,18-20H2,1-2H3.
What are the key properties of 1-[6-(cyclopropylmethoxy)-3-[2-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
1-[6-(cyclopropylmethoxy)-3-[2-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine has a molecular weight of 486.66 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(cyclopropylmethoxy)-3-[2-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 58018365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).