cis-(1S,2S)-2-[3-[[2-[(2S,5S)-2,5-dimethylmorpholin-4-yl]quinolin-6-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

C28H31N7O2 — CID 136950793

IUPACcis-(1S,2S)-2-[3-[[2-[(2S,5S)-2,5-dimethylmorpholin-4-yl]quinolin-6-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
SMILESC[C@H]1CN(c2ccc3cc(Nc4nn([C@H]5CCCC[C@@H]5C#N)c5cc[nH]c(=O)c45)ccc3n2)[C@@H](C)CO1
InChIInChI=1S/C28H31N7O2/c1-17-16-37-18(2)15-34(17)25-10-7-19-13-21(8-9-22(19)32-25)31-27-26-24(11-12-30-28(26)36)35(33-27)23-6-4-3-5-20(23)14-29/h7-13,17-18,20,23H,3-6,15-16H2,1-2H3,(H,30,36)(H,31,33)/t17-,18-,20+,23-/m0/s1
InChIKeyKGXWGLAAORNYHC-DWXLDPMZSA-N
MW497.60 g/mol
LogP4.88
Rot. Bonds4

About cis-(1S,2S)-2-[3-[[2-[(2S,5S)-2,5-dimethylmorpholin-4-yl]quinolin-6-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

cis-(1S,2S)-2-[3-[[2-[(2S,5S)-2,5-dimethylmorpholin-4-yl]quinolin-6-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (PubChem CID 136950793) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is cis-(1S,2S)-2-[3-[[2-[(2S,5S)-2,5-dimethylmorpholin-4-yl]quinolin-6-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1S,2S)-2-[3-[[2-[(2S,5S)-2,5-dimethylmorpholin-4-yl]quinolin-6-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
PubChem CID136950793
Molecular FormulaC28H31N7O2
Molecular Weight497.60 g/mol
Exact Mass497.25
IUPAC Namecis-(1S,2S)-2-[3-[[2-[(2S,5S)-2,5-dimethylmorpholin-4-yl]quinolin-6-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
SMILESC[C@H]1CN(c2ccc3cc(Nc4nn([C@H]5CCCC[C@@H]5C#N)c5cc[nH]c(=O)c45)ccc3n2)[C@@H](C)CO1
InChIInChI=1S/C28H31N7O2/c1-17-16-37-18(2)15-34(17)25-10-7-19-13-21(8-9-22(19)32-25)31-27-26-24(11-12-30-28(26)36)35(33-27)23-6-4-3-5-20(23)14-29/h7-13,17-18,20,23H,3-6,15-16H2,1-2H3,(H,30,36)(H,31,33)/t17-,18-,20+,23-/m0/s1
InChIKeyKGXWGLAAORNYHC-DWXLDPMZSA-N
XLogP4.88
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-[3-[[2-[(2S,5S)-2,5-dimethylmorpholin-4-yl]quinolin-6-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The IUPAC name of cis-(1S,2S)-2-[3-[[2-[(2S,5S)-2,5-dimethylmorpholin-4-yl]quinolin-6-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (CID 136950793) is cis-(1S,2S)-2-[3-[[2-[(2S,5S)-2,5-dimethylmorpholin-4-yl]quinolin-6-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for cis-(1S,2S)-2-[3-[[2-[(2S,5S)-2,5-dimethylmorpholin-4-yl]quinolin-6-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for cis-(1S,2S)-2-[3-[[2-[(2S,5S)-2,5-dimethylmorpholin-4-yl]quinolin-6-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is C[C@H]1CN(c2ccc3cc(Nc4nn([C@H]5CCCC[C@@H]5C#N)c5cc[nH]c(=O)c45)ccc3n2)[C@@H](C)CO1.
What is the InChIKey of cis-(1S,2S)-2-[3-[[2-[(2S,5S)-2,5-dimethylmorpholin-4-yl]quinolin-6-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The InChIKey is KGXWGLAAORNYHC-DWXLDPMZSA-N. The full InChI is InChI=1S/C28H31N7O2/c1-17-16-37-18(2)15-34(17)25-10-7-19-13-21(8-9-22(19)32-25)31-27-26-24(11-12-30-28(26)36)35(33-27)23-6-4-3-5-20(23)14-29/h7-13,17-18,20,23H,3-6,15-16H2,1-2H3,(H,30,36)(H,31,33)/t17-,18-,20+,23-/m0/s1.
What are the key properties of cis-(1S,2S)-2-[3-[[2-[(2S,5S)-2,5-dimethylmorpholin-4-yl]quinolin-6-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
cis-(1S,2S)-2-[3-[[2-[(2S,5S)-2,5-dimethylmorpholin-4-yl]quinolin-6-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile has a molecular weight of 497.60 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-[3-[[2-[(2S,5S)-2,5-dimethylmorpholin-4-yl]quinolin-6-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 136950793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).