6-methoxy-4-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]piperidin-1-yl]ethyl]quinoline-3-carbonitrile;hydrochloride

C27H30ClN5O3 — CID 44529082

IUPAC6-methoxy-4-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]piperidin-1-yl]ethyl]quinoline-3-carbonitrile;hydrochloride
SMILESCOc1ccc2ncc(C#N)c(CCN3CCC(NCc4ccc5c(c4)NC(=O)CO5)CC3)c2c1.Cl
InChIInChI=1S/C27H29N5O3.ClH/c1-34-21-3-4-24-23(13-21)22(19(14-28)16-30-24)8-11-32-9-6-20(7-10-32)29-15-18-2-5-26-25(12-18)31-27(33)17-35-26;/h2-5,12-13,16,20,29H,6-11,15,17H2,1H3,(H,31,33);1H
InChIKeyFPRNHGSIFFOGKT-UHFFFAOYSA-N
MW508.02 g/mol
LogP3.66
Rot. Bonds7

About 6-methoxy-4-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]piperidin-1-yl]ethyl]quinoline-3-carbonitrile;hydrochloride

6-methoxy-4-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]piperidin-1-yl]ethyl]quinoline-3-carbonitrile;hydrochloride (PubChem CID 44529082) has the molecular formula C27H30ClN5O3 and a molecular weight of 508.02 g/mol. Its IUPAC name is 6-methoxy-4-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]piperidin-1-yl]ethyl]quinoline-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name6-methoxy-4-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]piperidin-1-yl]ethyl]quinoline-3-carbonitrile;hydrochloride
PubChem CID44529082
Molecular FormulaC27H30ClN5O3
Molecular Weight508.02 g/mol
Exact Mass507.20
IUPAC Name6-methoxy-4-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]piperidin-1-yl]ethyl]quinoline-3-carbonitrile;hydrochloride
SMILESCOc1ccc2ncc(C#N)c(CCN3CCC(NCc4ccc5c(c4)NC(=O)CO5)CC3)c2c1.Cl
InChIInChI=1S/C27H29N5O3.ClH/c1-34-21-3-4-24-23(13-21)22(19(14-28)16-30-24)8-11-32-9-6-20(7-10-32)29-15-18-2-5-26-25(12-18)31-27(33)17-35-26;/h2-5,12-13,16,20,29H,6-11,15,17H2,1H3,(H,31,33);1H
InChIKeyFPRNHGSIFFOGKT-UHFFFAOYSA-N
XLogP3.66
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.02
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]piperidin-1-yl]ethyl]quinoline-3-carbonitrile;hydrochloride?
The IUPAC name of 6-methoxy-4-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]piperidin-1-yl]ethyl]quinoline-3-carbonitrile;hydrochloride (CID 44529082) is 6-methoxy-4-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]piperidin-1-yl]ethyl]quinoline-3-carbonitrile;hydrochloride.
What is the SMILES notation for 6-methoxy-4-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]piperidin-1-yl]ethyl]quinoline-3-carbonitrile;hydrochloride?
The canonical SMILES for 6-methoxy-4-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]piperidin-1-yl]ethyl]quinoline-3-carbonitrile;hydrochloride is COc1ccc2ncc(C#N)c(CCN3CCC(NCc4ccc5c(c4)NC(=O)CO5)CC3)c2c1.Cl.
What is the InChIKey of 6-methoxy-4-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]piperidin-1-yl]ethyl]quinoline-3-carbonitrile;hydrochloride?
The InChIKey is FPRNHGSIFFOGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3.ClH/c1-34-21-3-4-24-23(13-21)22(19(14-28)16-30-24)8-11-32-9-6-20(7-10-32)29-15-18-2-5-26-25(12-18)31-27(33)17-35-26;/h2-5,12-13,16,20,29H,6-11,15,17H2,1H3,(H,31,33);1H.
What are the key properties of 6-methoxy-4-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]piperidin-1-yl]ethyl]quinoline-3-carbonitrile;hydrochloride?
6-methoxy-4-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]piperidin-1-yl]ethyl]quinoline-3-carbonitrile;hydrochloride has a molecular weight of 508.02 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]piperidin-1-yl]ethyl]quinoline-3-carbonitrile;hydrochloride is sourced from PubChem (CID 44529082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).