2-[[(2R,6R)-4-[5-[8-(4-cyanophenyl)-4-cyclopropylquinolin-3-yl]-2-pyridinyl]-6-methylmorpholin-2-yl]methyl]-4-[4-methoxy-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-8-yl]benzonitrile

C56H54N8O2 — CID 144929784

IUPAC2-[[(2R,6R)-4-[5-[8-(4-cyanophenyl)-4-cyclopropylquinolin-3-yl]-2-pyridinyl]-6-methylmorpholin-2-yl]methyl]-4-[4-methoxy-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-8-yl]benzonitrile
SMILESCOc1c(N2CCC(N3CCCC3)CC2)cnc2c(-c3ccc(C#N)c(C[C@@H]4CN(c5ccc(-c6cnc7c(-c8ccc(C#N)cc8)cccc7c6C6CC6)cn5)C[C@@H](C)O4)c3)cccc12
InChIInChI=1S/C56H54N8O2/c1-36-34-64(52-20-19-42(31-59-52)50-32-60-54-46(38-13-11-37(29-57)12-14-38)7-5-9-48(54)53(50)39-15-16-39)35-45(66-36)28-43-27-40(17-18-41(43)30-58)47-8-6-10-49-55(47)61-33-51(56(49)65-2)63-25-21-44(22-26-63)62-23-3-4-24-62/h5-14,17-20,27,31-33,36,39,44-45H,3-4,15-16,21-26,28,34-35H2,1-2H3/t36-,45-/m1/s1
InChIKeyMRWRASVEMDGEQM-BRDLVIKLSA-N
MW871.10 g/mol
LogP10.71
Rot. Bonds10

About 2-[[(2R,6R)-4-[5-[8-(4-cyanophenyl)-4-cyclopropylquinolin-3-yl]-2-pyridinyl]-6-methylmorpholin-2-yl]methyl]-4-[4-methoxy-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-8-yl]benzonitrile

2-[[(2R,6R)-4-[5-[8-(4-cyanophenyl)-4-cyclopropylquinolin-3-yl]-2-pyridinyl]-6-methylmorpholin-2-yl]methyl]-4-[4-methoxy-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-8-yl]benzonitrile (PubChem CID 144929784) has the molecular formula C56H54N8O2 and a molecular weight of 871.10 g/mol. Its IUPAC name is 2-[[(2R,6R)-4-[5-[8-(4-cyanophenyl)-4-cyclopropylquinolin-3-yl]-2-pyridinyl]-6-methylmorpholin-2-yl]methyl]-4-[4-methoxy-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-8-yl]benzonitrile.

Molecular Properties

Compound Name2-[[(2R,6R)-4-[5-[8-(4-cyanophenyl)-4-cyclopropylquinolin-3-yl]-2-pyridinyl]-6-methylmorpholin-2-yl]methyl]-4-[4-methoxy-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-8-yl]benzonitrile
PubChem CID144929784
Molecular FormulaC56H54N8O2
Molecular Weight871.10 g/mol
Exact Mass870.44
IUPAC Name2-[[(2R,6R)-4-[5-[8-(4-cyanophenyl)-4-cyclopropylquinolin-3-yl]-2-pyridinyl]-6-methylmorpholin-2-yl]methyl]-4-[4-methoxy-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-8-yl]benzonitrile
SMILESCOc1c(N2CCC(N3CCCC3)CC2)cnc2c(-c3ccc(C#N)c(C[C@@H]4CN(c5ccc(-c6cnc7c(-c8ccc(C#N)cc8)cccc7c6C6CC6)cn5)C[C@@H](C)O4)c3)cccc12
InChIInChI=1S/C56H54N8O2/c1-36-34-64(52-20-19-42(31-59-52)50-32-60-54-46(38-13-11-37(29-57)12-14-38)7-5-9-48(54)53(50)39-15-16-39)35-45(66-36)28-43-27-40(17-18-41(43)30-58)47-8-6-10-49-55(47)61-33-51(56(49)65-2)63-25-21-44(22-26-63)62-23-3-4-24-62/h5-14,17-20,27,31-33,36,39,44-45H,3-4,15-16,21-26,28,34-35H2,1-2H3/t36-,45-/m1/s1
InChIKeyMRWRASVEMDGEQM-BRDLVIKLSA-N
XLogP10.71
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.10
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[[(2R,6R)-4-[5-[8-(4-cyanophenyl)-4-cyclopropylquinolin-3-yl]-2-pyridinyl]-6-methylmorpholin-2-yl]methyl]-4-[4-methoxy-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-8-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,6R)-4-[5-[8-(4-cyanophenyl)-4-cyclopropylquinolin-3-yl]-2-pyridinyl]-6-methylmorpholin-2-yl]methyl]-4-[4-methoxy-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-8-yl]benzonitrile?
The IUPAC name of 2-[[(2R,6R)-4-[5-[8-(4-cyanophenyl)-4-cyclopropylquinolin-3-yl]-2-pyridinyl]-6-methylmorpholin-2-yl]methyl]-4-[4-methoxy-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-8-yl]benzonitrile (CID 144929784) is 2-[[(2R,6R)-4-[5-[8-(4-cyanophenyl)-4-cyclopropylquinolin-3-yl]-2-pyridinyl]-6-methylmorpholin-2-yl]methyl]-4-[4-methoxy-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-8-yl]benzonitrile.
What is the SMILES notation for 2-[[(2R,6R)-4-[5-[8-(4-cyanophenyl)-4-cyclopropylquinolin-3-yl]-2-pyridinyl]-6-methylmorpholin-2-yl]methyl]-4-[4-methoxy-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-8-yl]benzonitrile?
The canonical SMILES for 2-[[(2R,6R)-4-[5-[8-(4-cyanophenyl)-4-cyclopropylquinolin-3-yl]-2-pyridinyl]-6-methylmorpholin-2-yl]methyl]-4-[4-methoxy-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-8-yl]benzonitrile is COc1c(N2CCC(N3CCCC3)CC2)cnc2c(-c3ccc(C#N)c(C[C@@H]4CN(c5ccc(-c6cnc7c(-c8ccc(C#N)cc8)cccc7c6C6CC6)cn5)C[C@@H](C)O4)c3)cccc12.
What is the InChIKey of 2-[[(2R,6R)-4-[5-[8-(4-cyanophenyl)-4-cyclopropylquinolin-3-yl]-2-pyridinyl]-6-methylmorpholin-2-yl]methyl]-4-[4-methoxy-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-8-yl]benzonitrile?
The InChIKey is MRWRASVEMDGEQM-BRDLVIKLSA-N. The full InChI is InChI=1S/C56H54N8O2/c1-36-34-64(52-20-19-42(31-59-52)50-32-60-54-46(38-13-11-37(29-57)12-14-38)7-5-9-48(54)53(50)39-15-16-39)35-45(66-36)28-43-27-40(17-18-41(43)30-58)47-8-6-10-49-55(47)61-33-51(56(49)65-2)63-25-21-44(22-26-63)62-23-3-4-24-62/h5-14,17-20,27,31-33,36,39,44-45H,3-4,15-16,21-26,28,34-35H2,1-2H3/t36-,45-/m1/s1.
What are the key properties of 2-[[(2R,6R)-4-[5-[8-(4-cyanophenyl)-4-cyclopropylquinolin-3-yl]-2-pyridinyl]-6-methylmorpholin-2-yl]methyl]-4-[4-methoxy-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-8-yl]benzonitrile?
2-[[(2R,6R)-4-[5-[8-(4-cyanophenyl)-4-cyclopropylquinolin-3-yl]-2-pyridinyl]-6-methylmorpholin-2-yl]methyl]-4-[4-methoxy-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-8-yl]benzonitrile has a molecular weight of 871.10 g/mol, XLogP of 10.71, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,6R)-4-[5-[8-(4-cyanophenyl)-4-cyclopropylquinolin-3-yl]-2-pyridinyl]-6-methylmorpholin-2-yl]methyl]-4-[4-methoxy-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-8-yl]benzonitrile is sourced from PubChem (CID 144929784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).