4-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methyl-1,5-naphthyridine-3-carbonitrile;hydrochloride

C27H30ClN5O3 — CID 159018940

IUPAC4-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methyl-1,5-naphthyridine-3-carbonitrile;hydrochloride
SMILESCc1ccc2ncc(C#N)c(CCC34CCC(NCc5ccc6c(n5)OCCO6)(CC3)CO4)c2n1.Cl
InChIInChI=1S/C27H29N5O3.ClH/c1-18-2-4-22-24(31-18)21(19(14-28)15-29-22)6-7-27-10-8-26(9-11-27,17-35-27)30-16-20-3-5-23-25(32-20)34-13-12-33-23;/h2-5,15,30H,6-13,16-17H2,1H3;1H
InChIKeyQCZCLVQSARVOFF-UHFFFAOYSA-N
MW508.02 g/mol
LogP4.20
Rot. Bonds6

About 4-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methyl-1,5-naphthyridine-3-carbonitrile;hydrochloride

4-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methyl-1,5-naphthyridine-3-carbonitrile;hydrochloride (PubChem CID 159018940) has the molecular formula C27H30ClN5O3 and a molecular weight of 508.02 g/mol. Its IUPAC name is 4-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methyl-1,5-naphthyridine-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name4-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methyl-1,5-naphthyridine-3-carbonitrile;hydrochloride
PubChem CID159018940
Molecular FormulaC27H30ClN5O3
Molecular Weight508.02 g/mol
Exact Mass507.20
IUPAC Name4-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methyl-1,5-naphthyridine-3-carbonitrile;hydrochloride
SMILESCc1ccc2ncc(C#N)c(CCC34CCC(NCc5ccc6c(n5)OCCO6)(CC3)CO4)c2n1.Cl
InChIInChI=1S/C27H29N5O3.ClH/c1-18-2-4-22-24(31-18)21(19(14-28)15-29-22)6-7-27-10-8-26(9-11-27,17-35-27)30-16-20-3-5-23-25(32-20)34-13-12-33-23;/h2-5,15,30H,6-13,16-17H2,1H3;1H
InChIKeyQCZCLVQSARVOFF-UHFFFAOYSA-N
XLogP4.20
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.02
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methyl-1,5-naphthyridine-3-carbonitrile;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methyl-1,5-naphthyridine-3-carbonitrile;hydrochloride?
The IUPAC name of 4-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methyl-1,5-naphthyridine-3-carbonitrile;hydrochloride (CID 159018940) is 4-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methyl-1,5-naphthyridine-3-carbonitrile;hydrochloride.
What is the SMILES notation for 4-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methyl-1,5-naphthyridine-3-carbonitrile;hydrochloride?
The canonical SMILES for 4-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methyl-1,5-naphthyridine-3-carbonitrile;hydrochloride is Cc1ccc2ncc(C#N)c(CCC34CCC(NCc5ccc6c(n5)OCCO6)(CC3)CO4)c2n1.Cl.
What is the InChIKey of 4-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methyl-1,5-naphthyridine-3-carbonitrile;hydrochloride?
The InChIKey is QCZCLVQSARVOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3.ClH/c1-18-2-4-22-24(31-18)21(19(14-28)15-29-22)6-7-27-10-8-26(9-11-27,17-35-27)30-16-20-3-5-23-25(32-20)34-13-12-33-23;/h2-5,15,30H,6-13,16-17H2,1H3;1H.
What are the key properties of 4-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methyl-1,5-naphthyridine-3-carbonitrile;hydrochloride?
4-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methyl-1,5-naphthyridine-3-carbonitrile;hydrochloride has a molecular weight of 508.02 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methyl-1,5-naphthyridine-3-carbonitrile;hydrochloride is sourced from PubChem (CID 159018940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).