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

C28H38N4O3 — CID 58018410

IUPAC1-[6-(cyclopropylmethoxy)-3-[2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
SMILESCOc1ncccc1CN1CCC(CCc2noc3c(CN(C)C)c(OCC4CC4)ccc23)CC1
InChIInChI=1S/C28H38N4O3/c1-31(2)18-24-26(34-19-21-6-7-21)11-9-23-25(30-35-27(23)24)10-8-20-12-15-32(16-13-20)17-22-5-4-14-29-28(22)33-3/h4-5,9,11,14,20-21H,6-8,10,12-13,15-19H2,1-3H3
InChIKeyLBJQBFAKYQRCLE-UHFFFAOYSA-N
MW478.64 g/mol
LogP4.93
Rot. Bonds11

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

1-[6-(cyclopropylmethoxy)-3-[2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine (PubChem CID 58018410) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[6-(cyclopropylmethoxy)-3-[2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
PubChem CID58018410
Molecular FormulaC28H38N4O3
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC Name1-[6-(cyclopropylmethoxy)-3-[2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
SMILESCOc1ncccc1CN1CCC(CCc2noc3c(CN(C)C)c(OCC4CC4)ccc23)CC1
InChIInChI=1S/C28H38N4O3/c1-31(2)18-24-26(34-19-21-6-7-21)11-9-23-25(30-35-27(23)24)10-8-20-12-15-32(16-13-20)17-22-5-4-14-29-28(22)33-3/h4-5,9,11,14,20-21H,6-8,10,12-13,15-19H2,1-3H3
InChIKeyLBJQBFAKYQRCLE-UHFFFAOYSA-N
XLogP4.93
TPSA63.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine (CID 58018410) is 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(2-methoxy-3-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-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine is COc1ncccc1CN1CCC(CCc2noc3c(CN(C)C)c(OCC4CC4)ccc23)CC1.
What is the InChIKey of 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The InChIKey is LBJQBFAKYQRCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-31(2)18-24-26(34-19-21-6-7-21)11-9-23-25(30-35-27(23)24)10-8-20-12-15-32(16-13-20)17-22-5-4-14-29-28(22)33-3/h4-5,9,11,14,20-21H,6-8,10,12-13,15-19H2,1-3H3.
What are the key properties of 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
1-[6-(cyclopropylmethoxy)-3-[2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine has a molecular weight of 478.64 g/mol, XLogP of 4.93, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(cyclopropylmethoxy)-3-[2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 58018410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).