4-[5-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide

C28H30N4O2 — CID 146274734

IUPAC4-[5-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
SMILESC[C@@H]1CN(c2ccc(-c3cnc4[nH]cc(-c5ccc(C(=O)N(C)C)cc5)c4c3)cc2)C[C@@H](C)O1
InChIInChI=1S/C28H30N4O2/c1-18-16-32(17-19(2)34-18)24-11-9-20(10-12-24)23-13-25-26(15-30-27(25)29-14-23)21-5-7-22(8-6-21)28(33)31(3)4/h5-15,18-19H,16-17H2,1-4H3,(H,29,30)/t18-,19-/m1/s1
InChIKeyIRLXUKKIPXVBJX-RTBURBONSA-N
MW454.57 g/mol
LogP5.21
Rot. Bonds4

About 4-[5-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide

4-[5-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide (PubChem CID 146274734) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 4-[5-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[5-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
PubChem CID146274734
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name4-[5-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
SMILESC[C@@H]1CN(c2ccc(-c3cnc4[nH]cc(-c5ccc(C(=O)N(C)C)cc5)c4c3)cc2)C[C@@H](C)O1
InChIInChI=1S/C28H30N4O2/c1-18-16-32(17-19(2)34-18)24-11-9-20(10-12-24)23-13-25-26(15-30-27(25)29-14-23)21-5-7-22(8-6-21)28(33)31(3)4/h5-15,18-19H,16-17H2,1-4H3,(H,29,30)/t18-,19-/m1/s1
InChIKeyIRLXUKKIPXVBJX-RTBURBONSA-N
XLogP5.21
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N-dimethylbenzamide
CID 146274656
N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 146274386
4-[5-[3-(3-hydroxypyrrolidin-1-yl)-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 146274645
4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 151646717
5-[3-[4-(dimethylcarbamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(4-methylpiperazin-1-yl)benzamide
CID 146274485
4-[5-[3-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 146274808
4-[5-(2,7-dimethyl-1,3-dihydroisoindol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 151750137
N,N-dimethyl-4-[5-(1'-methylspiro[2H-1-benzofuran-3,4'-piperidine]-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 147342512
N,N-dimethyl-4-[5-[2-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 156778026
[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-morpholin-4-ylmethanone
CID 146274494
N,N-dimethyl-4-[2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethynyl]benzamide
CID 155777489
4-[5-(3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 155777579

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[5-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide (CID 146274734) is 4-[5-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[5-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[5-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide is C[C@@H]1CN(c2ccc(-c3cnc4[nH]cc(-c5ccc(C(=O)N(C)C)cc5)c4c3)cc2)C[C@@H](C)O1.
What is the InChIKey of 4-[5-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide?
The InChIKey is IRLXUKKIPXVBJX-RTBURBONSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-18-16-32(17-19(2)34-18)24-11-9-20(10-12-24)23-13-25-26(15-30-27(25)29-14-23)21-5-7-22(8-6-21)28(33)31(3)4/h5-15,18-19H,16-17H2,1-4H3,(H,29,30)/t18-,19-/m1/s1.
What are the key properties of 4-[5-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide?
4-[5-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide has a molecular weight of 454.57 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 146274734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).