4-(1-adamantyl)-N-[4-methyl-1-[(5-methyl-2-pyridinyl)amino]-1-oxopentan-2-yl]benzamide

C29H37N3O2 — CID 46505986

IUPAC4-(1-adamantyl)-N-[4-methyl-1-[(5-methyl-2-pyridinyl)amino]-1-oxopentan-2-yl]benzamide
SMILESCc1ccc(NC(=O)C(CC(C)C)NC(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)nc1
InChIInChI=1S/C29H37N3O2/c1-18(2)10-25(28(34)32-26-9-4-19(3)17-30-26)31-27(33)23-5-7-24(8-6-23)29-14-20-11-21(15-29)13-22(12-20)16-29/h4-9,17-18,20-22,25H,10-16H2,1-3H3,(H,31,33)(H,30,32,34)
InChIKeyIXIFHDUJXKUAPF-UHFFFAOYSA-N
MW459.63 g/mol
LogP5.64
Rot. Bonds7

About 4-(1-adamantyl)-N-[4-methyl-1-[(5-methyl-2-pyridinyl)amino]-1-oxopentan-2-yl]benzamide

4-(1-adamantyl)-N-[4-methyl-1-[(5-methyl-2-pyridinyl)amino]-1-oxopentan-2-yl]benzamide (PubChem CID 46505986) has the molecular formula C29H37N3O2 and a molecular weight of 459.63 g/mol. Its IUPAC name is 4-(1-adamantyl)-N-[4-methyl-1-[(5-methyl-2-pyridinyl)amino]-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound Name4-(1-adamantyl)-N-[4-methyl-1-[(5-methyl-2-pyridinyl)amino]-1-oxopentan-2-yl]benzamide
PubChem CID46505986
Molecular FormulaC29H37N3O2
Molecular Weight459.63 g/mol
Exact Mass459.29
IUPAC Name4-(1-adamantyl)-N-[4-methyl-1-[(5-methyl-2-pyridinyl)amino]-1-oxopentan-2-yl]benzamide
SMILESCc1ccc(NC(=O)C(CC(C)C)NC(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)nc1
InChIInChI=1S/C29H37N3O2/c1-18(2)10-25(28(34)32-26-9-4-19(3)17-30-26)31-27(33)23-5-7-24(8-6-23)29-14-20-11-21(15-29)13-22(12-20)16-29/h4-9,17-18,20-22,25H,10-16H2,1-3H3,(H,31,33)(H,30,32,34)
InChIKeyIXIFHDUJXKUAPF-UHFFFAOYSA-N
XLogP5.64
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-N-[4-methyl-1-[(5-methyl-2-pyridinyl)amino]-1-oxopentan-2-yl]benzamide?
The IUPAC name of 4-(1-adamantyl)-N-[4-methyl-1-[(5-methyl-2-pyridinyl)amino]-1-oxopentan-2-yl]benzamide (CID 46505986) is 4-(1-adamantyl)-N-[4-methyl-1-[(5-methyl-2-pyridinyl)amino]-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for 4-(1-adamantyl)-N-[4-methyl-1-[(5-methyl-2-pyridinyl)amino]-1-oxopentan-2-yl]benzamide?
The canonical SMILES for 4-(1-adamantyl)-N-[4-methyl-1-[(5-methyl-2-pyridinyl)amino]-1-oxopentan-2-yl]benzamide is Cc1ccc(NC(=O)C(CC(C)C)NC(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)nc1.
What is the InChIKey of 4-(1-adamantyl)-N-[4-methyl-1-[(5-methyl-2-pyridinyl)amino]-1-oxopentan-2-yl]benzamide?
The InChIKey is IXIFHDUJXKUAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O2/c1-18(2)10-25(28(34)32-26-9-4-19(3)17-30-26)31-27(33)23-5-7-24(8-6-23)29-14-20-11-21(15-29)13-22(12-20)16-29/h4-9,17-18,20-22,25H,10-16H2,1-3H3,(H,31,33)(H,30,32,34).
What are the key properties of 4-(1-adamantyl)-N-[4-methyl-1-[(5-methyl-2-pyridinyl)amino]-1-oxopentan-2-yl]benzamide?
4-(1-adamantyl)-N-[4-methyl-1-[(5-methyl-2-pyridinyl)amino]-1-oxopentan-2-yl]benzamide has a molecular weight of 459.63 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-N-[4-methyl-1-[(5-methyl-2-pyridinyl)amino]-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 46505986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).