5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]pyridine-2-carbonitrile

C28H35N5O2 — CID 58018513

IUPAC5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]pyridine-2-carbonitrile
SMILESCN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4ccc(C#N)nc4)CC3)noc12
InChIInChI=1S/C28H35N5O2/c1-32(2)18-25-27(34-19-21-3-4-21)10-8-24-26(31-35-28(24)25)9-6-20-11-13-33(14-12-20)17-22-5-7-23(15-29)30-16-22/h5,7-8,10,16,20-21H,3-4,6,9,11-14,17-19H2,1-2H3
InChIKeyPWRLFCNECMUAEL-UHFFFAOYSA-N
MW473.62 g/mol
LogP4.79
Rot. Bonds10

About 5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]pyridine-2-carbonitrile

5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]pyridine-2-carbonitrile (PubChem CID 58018513) has the molecular formula C28H35N5O2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]pyridine-2-carbonitrile
PubChem CID58018513
Molecular FormulaC28H35N5O2
Molecular Weight473.62 g/mol
Exact Mass473.28
IUPAC Name5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]pyridine-2-carbonitrile
SMILESCN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4ccc(C#N)nc4)CC3)noc12
InChIInChI=1S/C28H35N5O2/c1-32(2)18-25-27(34-19-21-3-4-21)10-8-24-26(31-35-28(24)25)9-6-20-11-13-33(14-12-20)17-22-5-7-23(15-29)30-16-22/h5,7-8,10,16,20-21H,3-4,6,9,11-14,17-19H2,1-2H3
InChIKeyPWRLFCNECMUAEL-UHFFFAOYSA-N
XLogP4.79
TPSA78.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]pyridine-2-carbonitrile?
The IUPAC name of 5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]pyridine-2-carbonitrile (CID 58018513) is 5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]pyridine-2-carbonitrile is CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4ccc(C#N)nc4)CC3)noc12.
What is the InChIKey of 5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]pyridine-2-carbonitrile?
The InChIKey is PWRLFCNECMUAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2/c1-32(2)18-25-27(34-19-21-3-4-21)10-8-24-26(31-35-28(24)25)9-6-20-11-13-33(14-12-20)17-22-5-7-23(15-29)30-16-22/h5,7-8,10,16,20-21H,3-4,6,9,11-14,17-19H2,1-2H3.
What are the key properties of 5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]pyridine-2-carbonitrile?
5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]pyridine-2-carbonitrile has a molecular weight of 473.62 g/mol, XLogP of 4.79, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 58018513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).