1-(3-cyanophenyl)-3-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]urea

C29H29N5O3 — CID 10838957

IUPAC1-(3-cyanophenyl)-3-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]urea
SMILESCC(C)(C)CCN1C(=O)C(NC(=O)Nc2cccc(C#N)c2)C(=O)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C29H29N5O3/c1-29(2,3)16-17-33-23-14-7-8-15-24(23)34(22-12-5-4-6-13-22)27(36)25(26(33)35)32-28(37)31-21-11-9-10-20(18-21)19-30/h4-15,18,25H,16-17H2,1-3H3,(H2,31,32,37)
InChIKeyPYTRLTXRAFPIME-UHFFFAOYSA-N
MW495.58 g/mol
LogP5.20
Rot. Bonds5

About 1-(3-cyanophenyl)-3-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]urea

1-(3-cyanophenyl)-3-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]urea (PubChem CID 10838957) has the molecular formula C29H29N5O3 and a molecular weight of 495.58 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]urea
PubChem CID10838957
Molecular FormulaC29H29N5O3
Molecular Weight495.58 g/mol
Exact Mass495.23
IUPAC Name1-(3-cyanophenyl)-3-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]urea
SMILESCC(C)(C)CCN1C(=O)C(NC(=O)Nc2cccc(C#N)c2)C(=O)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C29H29N5O3/c1-29(2,3)16-17-33-23-14-7-8-15-24(23)34(22-12-5-4-6-13-22)27(36)25(26(33)35)32-28(37)31-21-11-9-10-20(18-21)19-30/h4-15,18,25H,16-17H2,1-3H3,(H2,31,32,37)
InChIKeyPYTRLTXRAFPIME-UHFFFAOYSA-N
XLogP5.20
TPSA105.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.20
H-Bond Donors ≤ 52
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 1-(3-cyanophenyl)-3-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]urea (CID 10838957) is 1-(3-cyanophenyl)-3-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]urea is CC(C)(C)CCN1C(=O)C(NC(=O)Nc2cccc(C#N)c2)C(=O)N(c2ccccc2)c2ccccc21.
What is the InChIKey of 1-(3-cyanophenyl)-3-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]urea?
The InChIKey is PYTRLTXRAFPIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3/c1-29(2,3)16-17-33-23-14-7-8-15-24(23)34(22-12-5-4-6-13-22)27(36)25(26(33)35)32-28(37)31-21-11-9-10-20(18-21)19-30/h4-15,18,25H,16-17H2,1-3H3,(H2,31,32,37).
What are the key properties of 1-(3-cyanophenyl)-3-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]urea?
1-(3-cyanophenyl)-3-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]urea has a molecular weight of 495.58 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]urea is sourced from PubChem (CID 10838957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).