3-[(4-aminocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide

C33H44N6O3 — CID 70872394

IUPAC3-[(4-aminocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide
SMILESCc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)nc3)cc(N(C)C3CCC(N)CC3)c2C)c(=O)[nH]1
InChIInChI=1S/C33H44N6O3/c1-21-15-22(2)37-33(41)30(21)19-36-32(40)29-16-25(17-31(23(29)3)38(4)28-9-6-26(34)7-10-28)24-5-8-27(35-18-24)20-39-11-13-42-14-12-39/h5,8,15-18,26,28H,6-7,9-14,19-20,34H2,1-4H3,(H,36,40)(H,37,41)
InChIKeyMYZSMHSRYLVWTH-UHFFFAOYSA-N
MW572.75 g/mol
LogP3.83
Rot. Bonds8

About 3-[(4-aminocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide

3-[(4-aminocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide (PubChem CID 70872394) has the molecular formula C33H44N6O3 and a molecular weight of 572.75 g/mol. Its IUPAC name is 3-[(4-aminocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-[(4-aminocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide
PubChem CID70872394
Molecular FormulaC33H44N6O3
Molecular Weight572.75 g/mol
Exact Mass572.35
IUPAC Name3-[(4-aminocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide
SMILESCc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)nc3)cc(N(C)C3CCC(N)CC3)c2C)c(=O)[nH]1
InChIInChI=1S/C33H44N6O3/c1-21-15-22(2)37-33(41)30(21)19-36-32(40)29-16-25(17-31(23(29)3)38(4)28-9-6-26(34)7-10-28)24-5-8-27(35-18-24)20-39-11-13-42-14-12-39/h5,8,15-18,26,28H,6-7,9-14,19-20,34H2,1-4H3,(H,36,40)(H,37,41)
InChIKeyMYZSMHSRYLVWTH-UHFFFAOYSA-N
XLogP3.83
TPSA116.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.75
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[(4-aminocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide?
The IUPAC name of 3-[(4-aminocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide (CID 70872394) is 3-[(4-aminocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide.
What is the SMILES notation for 3-[(4-aminocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide?
The canonical SMILES for 3-[(4-aminocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide is Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)nc3)cc(N(C)C3CCC(N)CC3)c2C)c(=O)[nH]1.
What is the InChIKey of 3-[(4-aminocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide?
The InChIKey is MYZSMHSRYLVWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O3/c1-21-15-22(2)37-33(41)30(21)19-36-32(40)29-16-25(17-31(23(29)3)38(4)28-9-6-26(34)7-10-28)24-5-8-27(35-18-24)20-39-11-13-42-14-12-39/h5,8,15-18,26,28H,6-7,9-14,19-20,34H2,1-4H3,(H,36,40)(H,37,41).
What are the key properties of 3-[(4-aminocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide?
3-[(4-aminocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide has a molecular weight of 572.75 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide is sourced from PubChem (CID 70872394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).