5-[3-(dimethylamino)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide

C28H38N4O3 — CID 146899483

IUPAC5-[3-(dimethylamino)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
SMILESCCN(c1cc(C#CCN(C)C)cc(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C)C1CCOCC1
InChIInChI=1S/C28H38N4O3/c1-7-32(23-10-13-35-14-11-23)26-17-22(9-8-12-31(5)6)16-24(21(26)4)27(33)29-18-25-19(2)15-20(3)30-28(25)34/h15-17,23,25H,7,10-14,18H2,1-6H3,(H,29,33)
InChIKeyRAZBHDANBZHLAT-UHFFFAOYSA-N
MW478.64 g/mol
LogP3.21
Rot. Bonds7

About 5-[3-(dimethylamino)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide

5-[3-(dimethylamino)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide (PubChem CID 146899483) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is 5-[3-(dimethylamino)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide.

Molecular Properties

Compound Name5-[3-(dimethylamino)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
PubChem CID146899483
Molecular FormulaC28H38N4O3
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC Name5-[3-(dimethylamino)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
SMILESCCN(c1cc(C#CCN(C)C)cc(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C)C1CCOCC1
InChIInChI=1S/C28H38N4O3/c1-7-32(23-10-13-35-14-11-23)26-17-22(9-8-12-31(5)6)16-24(21(26)4)27(33)29-18-25-19(2)15-20(3)30-28(25)34/h15-17,23,25H,7,10-14,18H2,1-6H3,(H,29,33)
InChIKeyRAZBHDANBZHLAT-UHFFFAOYSA-N
XLogP3.21
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylamino)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?
The IUPAC name of 5-[3-(dimethylamino)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide (CID 146899483) is 5-[3-(dimethylamino)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide.
What is the SMILES notation for 5-[3-(dimethylamino)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?
The canonical SMILES for 5-[3-(dimethylamino)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide is CCN(c1cc(C#CCN(C)C)cc(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C)C1CCOCC1.
What is the InChIKey of 5-[3-(dimethylamino)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?
The InChIKey is RAZBHDANBZHLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-7-32(23-10-13-35-14-11-23)26-17-22(9-8-12-31(5)6)16-24(21(26)4)27(33)29-18-25-19(2)15-20(3)30-28(25)34/h15-17,23,25H,7,10-14,18H2,1-6H3,(H,29,33).
What are the key properties of 5-[3-(dimethylamino)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide?
5-[3-(dimethylamino)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide has a molecular weight of 478.64 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide is sourced from PubChem (CID 146899483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).