4-ethyl-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]benzamide

C30H33N5O4 — CID 15955206

IUPAC4-ethyl-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]benzamide
SMILESCCc1ccc(C(=O)Nc2ccc3nc(NC(C)(C)C(=O)N(C)CCc4ccccn4)oc(=O)c3c2C)cc1
InChIInChI=1S/C30H33N5O4/c1-6-20-10-12-21(13-11-20)26(36)32-23-14-15-24-25(19(23)2)27(37)39-29(33-24)34-30(3,4)28(38)35(5)18-16-22-9-7-8-17-31-22/h7-15,17H,6,16,18H2,1-5H3,(H,32,36)(H,33,34)
InChIKeyPNRAXGAYVMAIOO-UHFFFAOYSA-N
MW527.63 g/mol
LogP4.60
Rot. Bonds9

About 4-ethyl-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]benzamide

4-ethyl-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]benzamide (PubChem CID 15955206) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is 4-ethyl-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]benzamide.

Molecular Properties

Compound Name4-ethyl-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]benzamide
PubChem CID15955206
Molecular FormulaC30H33N5O4
Molecular Weight527.63 g/mol
Exact Mass527.25
IUPAC Name4-ethyl-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]benzamide
SMILESCCc1ccc(C(=O)Nc2ccc3nc(NC(C)(C)C(=O)N(C)CCc4ccccn4)oc(=O)c3c2C)cc1
InChIInChI=1S/C30H33N5O4/c1-6-20-10-12-21(13-11-20)26(36)32-23-14-15-24-25(19(23)2)27(37)39-29(33-24)34-30(3,4)28(38)35(5)18-16-22-9-7-8-17-31-22/h7-15,17H,6,16,18H2,1-5H3,(H,32,36)(H,33,34)
InChIKeyPNRAXGAYVMAIOO-UHFFFAOYSA-N
XLogP4.60
TPSA117.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]benzamide?
The IUPAC name of 4-ethyl-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]benzamide (CID 15955206) is 4-ethyl-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]benzamide.
What is the SMILES notation for 4-ethyl-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]benzamide?
The canonical SMILES for 4-ethyl-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]benzamide is CCc1ccc(C(=O)Nc2ccc3nc(NC(C)(C)C(=O)N(C)CCc4ccccn4)oc(=O)c3c2C)cc1.
What is the InChIKey of 4-ethyl-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]benzamide?
The InChIKey is PNRAXGAYVMAIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-6-20-10-12-21(13-11-20)26(36)32-23-14-15-24-25(19(23)2)27(37)39-29(33-24)34-30(3,4)28(38)35(5)18-16-22-9-7-8-17-31-22/h7-15,17H,6,16,18H2,1-5H3,(H,32,36)(H,33,34).
What are the key properties of 4-ethyl-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]benzamide?
4-ethyl-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]benzamide has a molecular weight of 527.63 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]benzamide is sourced from PubChem (CID 15955206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).