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

C35H39N5O3 — CID 10579091

IUPAC1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea
SMILESCN(C)c1cccc(NC(=O)NC2C(=O)N(CC34CC5CC(CC(C5)C3)C4)c3ccccc3N(c3ccccc3)C2=O)c1
InChIInChI=1S/C35H39N5O3/c1-38(2)28-12-8-9-26(18-28)36-34(43)37-31-32(41)39(22-35-19-23-15-24(20-35)17-25(16-23)21-35)29-13-6-7-14-30(29)40(33(31)42)27-10-4-3-5-11-27/h3-14,18,23-25,31H,15-17,19-22H2,1-2H3,(H2,36,37,43)
InChIKeyIVRVJJFNRGZRHF-UHFFFAOYSA-N
MW577.73 g/mol
LogP6.17
Rot. Bonds6

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

1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea (PubChem CID 10579091) has the molecular formula C35H39N5O3 and a molecular weight of 577.73 g/mol. Its IUPAC name is 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea.

Molecular Properties

Compound Name1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea
PubChem CID10579091
Molecular FormulaC35H39N5O3
Molecular Weight577.73 g/mol
Exact Mass577.31
IUPAC Name1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea
SMILESCN(C)c1cccc(NC(=O)NC2C(=O)N(CC34CC5CC(CC(C5)C3)C4)c3ccccc3N(c3ccccc3)C2=O)c1
InChIInChI=1S/C35H39N5O3/c1-38(2)28-12-8-9-26(18-28)36-34(43)37-31-32(41)39(22-35-19-23-15-24(20-35)17-25(16-23)21-35)29-13-6-7-14-30(29)40(33(31)42)27-10-4-3-5-11-27/h3-14,18,23-25,31H,15-17,19-22H2,1-2H3,(H2,36,37,43)
InChIKeyIVRVJJFNRGZRHF-UHFFFAOYSA-N
XLogP6.17
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 56.17
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-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea?
The IUPAC name of 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea (CID 10579091) is 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea.
What is the SMILES notation for 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea?
The canonical SMILES for 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea is CN(C)c1cccc(NC(=O)NC2C(=O)N(CC34CC5CC(CC(C5)C3)C4)c3ccccc3N(c3ccccc3)C2=O)c1.
What is the InChIKey of 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea?
The InChIKey is IVRVJJFNRGZRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O3/c1-38(2)28-12-8-9-26(18-28)36-34(43)37-31-32(41)39(22-35-19-23-15-24(20-35)17-25(16-23)21-35)29-13-6-7-14-30(29)40(33(31)42)27-10-4-3-5-11-27/h3-14,18,23-25,31H,15-17,19-22H2,1-2H3,(H2,36,37,43).
What are the key properties of 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea?
1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea has a molecular weight of 577.73 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea is sourced from PubChem (CID 10579091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).