N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-4-methyl-N-(2-pyridin-3-ylethyl)benzamide

C30H34N4O3 — CID 50991553

IUPACN-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-4-methyl-N-(2-pyridin-3-ylethyl)benzamide
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCc3cccnc3)C(=O)c3ccc(C)cc3)ccc21
InChIInChI=1S/C30H34N4O3/c1-6-34-25-14-11-23(18-26(25)32(5)28(36)30(3,4)29(34)37)20-33(17-15-22-8-7-16-31-19-22)27(35)24-12-9-21(2)10-13-24/h7-14,16,18-19H,6,15,17,20H2,1-5H3
InChIKeyPRVGYDQGFXHPSL-UHFFFAOYSA-N
MW498.63 g/mol
LogP4.63
Rot. Bonds7

About N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-4-methyl-N-(2-pyridin-3-ylethyl)benzamide

N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-4-methyl-N-(2-pyridin-3-ylethyl)benzamide (PubChem CID 50991553) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-4-methyl-N-(2-pyridin-3-ylethyl)benzamide.

Molecular Properties

Compound NameN-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-4-methyl-N-(2-pyridin-3-ylethyl)benzamide
PubChem CID50991553
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC NameN-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-4-methyl-N-(2-pyridin-3-ylethyl)benzamide
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCc3cccnc3)C(=O)c3ccc(C)cc3)ccc21
InChIInChI=1S/C30H34N4O3/c1-6-34-25-14-11-23(18-26(25)32(5)28(36)30(3,4)29(34)37)20-33(17-15-22-8-7-16-31-19-22)27(35)24-12-9-21(2)10-13-24/h7-14,16,18-19H,6,15,17,20H2,1-5H3
InChIKeyPRVGYDQGFXHPSL-UHFFFAOYSA-N
XLogP4.63
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-4-methyl-N-(2-pyridin-3-ylethyl)benzamide?
The IUPAC name of N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-4-methyl-N-(2-pyridin-3-ylethyl)benzamide (CID 50991553) is N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-4-methyl-N-(2-pyridin-3-ylethyl)benzamide.
What is the SMILES notation for N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-4-methyl-N-(2-pyridin-3-ylethyl)benzamide?
The canonical SMILES for N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-4-methyl-N-(2-pyridin-3-ylethyl)benzamide is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCc3cccnc3)C(=O)c3ccc(C)cc3)ccc21.
What is the InChIKey of N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-4-methyl-N-(2-pyridin-3-ylethyl)benzamide?
The InChIKey is PRVGYDQGFXHPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-6-34-25-14-11-23(18-26(25)32(5)28(36)30(3,4)29(34)37)20-33(17-15-22-8-7-16-31-19-22)27(35)24-12-9-21(2)10-13-24/h7-14,16,18-19H,6,15,17,20H2,1-5H3.
What are the key properties of N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-4-methyl-N-(2-pyridin-3-ylethyl)benzamide?
N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-4-methyl-N-(2-pyridin-3-ylethyl)benzamide has a molecular weight of 498.63 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-4-methyl-N-(2-pyridin-3-ylethyl)benzamide is sourced from PubChem (CID 50991553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).