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

C27H37N5O2 — CID 58018571

IUPAC6-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]pyridin-2-amine
SMILESCN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4cccc(N)n4)CC3)noc12
InChIInChI=1S/C27H37N5O2/c1-31(2)17-23-25(33-18-20-6-7-20)11-9-22-24(30-34-27(22)23)10-8-19-12-14-32(15-13-19)16-21-4-3-5-26(28)29-21/h3-5,9,11,19-20H,6-8,10,12-18H2,1-2H3,(H2,28,29)
InChIKeyXYZIPISATHSWCK-UHFFFAOYSA-N
MW463.63 g/mol
LogP4.50
Rot. Bonds10

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

6-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]pyridin-2-amine (PubChem CID 58018571) has the molecular formula C27H37N5O2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 6-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name6-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]pyridin-2-amine
PubChem CID58018571
Molecular FormulaC27H37N5O2
Molecular Weight463.63 g/mol
Exact Mass463.29
IUPAC Name6-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]pyridin-2-amine
SMILESCN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4cccc(N)n4)CC3)noc12
InChIInChI=1S/C27H37N5O2/c1-31(2)17-23-25(33-18-20-6-7-20)11-9-22-24(30-34-27(22)23)10-8-19-12-14-32(15-13-19)16-21-4-3-5-26(28)29-21/h3-5,9,11,19-20H,6-8,10,12-18H2,1-2H3,(H2,28,29)
InChIKeyXYZIPISATHSWCK-UHFFFAOYSA-N
XLogP4.50
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]pyridin-2-amine?
The IUPAC name of 6-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]pyridin-2-amine (CID 58018571) is 6-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]pyridin-2-amine.
What is the SMILES notation for 6-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]pyridin-2-amine?
The canonical SMILES for 6-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]pyridin-2-amine is CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4cccc(N)n4)CC3)noc12.
What is the InChIKey of 6-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]pyridin-2-amine?
The InChIKey is XYZIPISATHSWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O2/c1-31(2)17-23-25(33-18-20-6-7-20)11-9-22-24(30-34-27(22)23)10-8-19-12-14-32(15-13-19)16-21-4-3-5-26(28)29-21/h3-5,9,11,19-20H,6-8,10,12-18H2,1-2H3,(H2,28,29).
What are the key properties of 6-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]pyridin-2-amine?
6-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]pyridin-2-amine has a molecular weight of 463.63 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 58018571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).