N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[2-[methyl(propyl)amino]acetyl]amino]-2-oxohexanediamide

C29H45N7O6 — CID 167286261

IUPACN-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[2-[methyl(propyl)amino]acetyl]amino]-2-oxohexanediamide
SMILESCCCN(C)CC(=O)NC(CCC(=O)C(=O)NC)C(=O)Nc1cccn(CC(=O)NC2C3CCCC(C3)CN2C)c1=O
InChIInChI=1S/C29H45N7O6/c1-5-13-34(3)17-24(38)31-21(11-12-23(37)28(41)30-2)27(40)32-22-10-7-14-36(29(22)42)18-25(39)33-26-20-9-6-8-19(15-20)16-35(26)4/h7,10,14,19-21,26H,5-6,8-9,11-13,15-18H2,1-4H3,(H,30,41)(H,31,38)(H,32,40)(H,33,39)
InChIKeyGKPNGWPREAYNRD-UHFFFAOYSA-N
MW587.72 g/mol
LogP-0.10
Rot. Bonds14

About N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[2-[methyl(propyl)amino]acetyl]amino]-2-oxohexanediamide

N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[2-[methyl(propyl)amino]acetyl]amino]-2-oxohexanediamide (PubChem CID 167286261) has the molecular formula C29H45N7O6 and a molecular weight of 587.72 g/mol. Its IUPAC name is N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[2-[methyl(propyl)amino]acetyl]amino]-2-oxohexanediamide.

Molecular Properties

Compound NameN-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[2-[methyl(propyl)amino]acetyl]amino]-2-oxohexanediamide
PubChem CID167286261
Molecular FormulaC29H45N7O6
Molecular Weight587.72 g/mol
Exact Mass587.34
IUPAC NameN-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[2-[methyl(propyl)amino]acetyl]amino]-2-oxohexanediamide
SMILESCCCN(C)CC(=O)NC(CCC(=O)C(=O)NC)C(=O)Nc1cccn(CC(=O)NC2C3CCCC(C3)CN2C)c1=O
InChIInChI=1S/C29H45N7O6/c1-5-13-34(3)17-24(38)31-21(11-12-23(37)28(41)30-2)27(40)32-22-10-7-14-36(29(22)42)18-25(39)33-26-20-9-6-8-19(15-20)16-35(26)4/h7,10,14,19-21,26H,5-6,8-9,11-13,15-18H2,1-4H3,(H,30,41)(H,31,38)(H,32,40)(H,33,39)
InChIKeyGKPNGWPREAYNRD-UHFFFAOYSA-N
XLogP-0.10
TPSA161.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.72
LogP ≤ 5-0.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[2-[methyl(propyl)amino]acetyl]amino]-2-oxohexanediamide?
The IUPAC name of N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[2-[methyl(propyl)amino]acetyl]amino]-2-oxohexanediamide (CID 167286261) is N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[2-[methyl(propyl)amino]acetyl]amino]-2-oxohexanediamide.
What is the SMILES notation for N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[2-[methyl(propyl)amino]acetyl]amino]-2-oxohexanediamide?
The canonical SMILES for N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[2-[methyl(propyl)amino]acetyl]amino]-2-oxohexanediamide is CCCN(C)CC(=O)NC(CCC(=O)C(=O)NC)C(=O)Nc1cccn(CC(=O)NC2C3CCCC(C3)CN2C)c1=O.
What is the InChIKey of N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[2-[methyl(propyl)amino]acetyl]amino]-2-oxohexanediamide?
The InChIKey is GKPNGWPREAYNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N7O6/c1-5-13-34(3)17-24(38)31-21(11-12-23(37)28(41)30-2)27(40)32-22-10-7-14-36(29(22)42)18-25(39)33-26-20-9-6-8-19(15-20)16-35(26)4/h7,10,14,19-21,26H,5-6,8-9,11-13,15-18H2,1-4H3,(H,30,41)(H,31,38)(H,32,40)(H,33,39).
What are the key properties of N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[2-[methyl(propyl)amino]acetyl]amino]-2-oxohexanediamide?
N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[2-[methyl(propyl)amino]acetyl]amino]-2-oxohexanediamide has a molecular weight of 587.72 g/mol, XLogP of -0.10, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-[1-[2-[(3-methyl-3-azabicyclo[3.3.1]nonan-2-yl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-5-[[2-[methyl(propyl)amino]acetyl]amino]-2-oxohexanediamide is sourced from PubChem (CID 167286261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).