3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]benzamide

C32H36N4O3 — CID 90408004

IUPAC3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1-c1cc(C2CCOCC2)nc(N2CCOCC2)c1
InChIInChI=1S/C32H36N4O3/c1-22-7-8-27(34-31(37)24-5-4-6-26(17-24)32(2,3)21-33)20-28(22)25-18-29(23-9-13-38-14-10-23)35-30(19-25)36-11-15-39-16-12-36/h4-8,17-20,23H,9-16H2,1-3H3,(H,34,37)
InChIKeyCJIKCAUEUGYYMV-UHFFFAOYSA-N
MW524.67 g/mol
LogP5.84
Rot. Bonds6

About 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]benzamide

3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]benzamide (PubChem CID 90408004) has the molecular formula C32H36N4O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]benzamide.

Molecular Properties

Compound Name3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]benzamide
PubChem CID90408004
Molecular FormulaC32H36N4O3
Molecular Weight524.67 g/mol
Exact Mass524.28
IUPAC Name3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1-c1cc(C2CCOCC2)nc(N2CCOCC2)c1
InChIInChI=1S/C32H36N4O3/c1-22-7-8-27(34-31(37)24-5-4-6-26(17-24)32(2,3)21-33)20-28(22)25-18-29(23-9-13-38-14-10-23)35-30(19-25)36-11-15-39-16-12-36/h4-8,17-20,23H,9-16H2,1-3H3,(H,34,37)
InChIKeyCJIKCAUEUGYYMV-UHFFFAOYSA-N
XLogP5.84
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.67
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]benzamide?
The IUPAC name of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]benzamide (CID 90408004) is 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]benzamide.
What is the SMILES notation for 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]benzamide?
The canonical SMILES for 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]benzamide is Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1-c1cc(C2CCOCC2)nc(N2CCOCC2)c1.
What is the InChIKey of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]benzamide?
The InChIKey is CJIKCAUEUGYYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O3/c1-22-7-8-27(34-31(37)24-5-4-6-26(17-24)32(2,3)21-33)20-28(22)25-18-29(23-9-13-38-14-10-23)35-30(19-25)36-11-15-39-16-12-36/h4-8,17-20,23H,9-16H2,1-3H3,(H,34,37).
What are the key properties of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]benzamide?
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]benzamide has a molecular weight of 524.67 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]benzamide is sourced from PubChem (CID 90408004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).