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

C28H38N4O2 — CID 58018730

IUPAC1-[6-(cyclopropylmethoxy)-3-[2-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
SMILESCc1cccc(CN2CCC(CCc3noc4c(CN(C)C)c(OCC5CC5)ccc34)CC2)n1
InChIInChI=1S/C28H38N4O2/c1-20-5-4-6-23(29-20)17-32-15-13-21(14-16-32)9-11-26-24-10-12-27(33-19-22-7-8-22)25(18-31(2)3)28(24)34-30-26/h4-6,10,12,21-22H,7-9,11,13-19H2,1-3H3
InChIKeyPEOOGDWVEUVDSJ-UHFFFAOYSA-N
MW462.64 g/mol
LogP5.23
Rot. Bonds10

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

1-[6-(cyclopropylmethoxy)-3-[2-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine (PubChem CID 58018730) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[6-(cyclopropylmethoxy)-3-[2-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
PubChem CID58018730
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC Name1-[6-(cyclopropylmethoxy)-3-[2-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
SMILESCc1cccc(CN2CCC(CCc3noc4c(CN(C)C)c(OCC5CC5)ccc34)CC2)n1
InChIInChI=1S/C28H38N4O2/c1-20-5-4-6-23(29-20)17-32-15-13-21(14-16-32)9-11-26-24-10-12-27(33-19-22-7-8-22)25(18-31(2)3)28(24)34-30-26/h4-6,10,12,21-22H,7-9,11,13-19H2,1-3H3
InChIKeyPEOOGDWVEUVDSJ-UHFFFAOYSA-N
XLogP5.23
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 55.23
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-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine (CID 58018730) is 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(6-methyl-2-pyridinyl)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-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine is Cc1cccc(CN2CCC(CCc3noc4c(CN(C)C)c(OCC5CC5)ccc34)CC2)n1.
What is the InChIKey of 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The InChIKey is PEOOGDWVEUVDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O2/c1-20-5-4-6-23(29-20)17-32-15-13-21(14-16-32)9-11-26-24-10-12-27(33-19-22-7-8-22)25(18-31(2)3)28(24)34-30-26/h4-6,10,12,21-22H,7-9,11,13-19H2,1-3H3.
What are the key properties of 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
1-[6-(cyclopropylmethoxy)-3-[2-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine has a molecular weight of 462.64 g/mol, XLogP of 5.23, 10 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-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 58018730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).