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

C35H38N4O4 — CID 18992992

IUPAC[3-(dimethylamino)phenyl] N-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate
SMILESCN(C)c1cccc(OC(=O)NC2C(=O)N(CC34CC5CC(CC(C5)C3)C4)c3ccccc3N(c3ccccc3)C2=O)c1
InChIInChI=1S/C35H38N4O4/c1-37(2)27-11-8-12-28(18-27)43-34(42)36-31-32(40)38(22-35-19-23-15-24(20-35)17-25(16-23)21-35)29-13-6-7-14-30(29)39(33(31)41)26-9-4-3-5-10-26/h3-14,18,23-25,31H,15-17,19-22H2,1-2H3,(H,36,42)
InChIKeyQEAMHUYXSFUOFH-UHFFFAOYSA-N
MW578.71 g/mol
LogP6.14
Rot. Bonds6

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

[3-(dimethylamino)phenyl] N-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate (PubChem CID 18992992) has the molecular formula C35H38N4O4 and a molecular weight of 578.71 g/mol. Its IUPAC name is [3-(dimethylamino)phenyl] N-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate.

Molecular Properties

Compound Name[3-(dimethylamino)phenyl] N-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate
PubChem CID18992992
Molecular FormulaC35H38N4O4
Molecular Weight578.71 g/mol
Exact Mass578.29
IUPAC Name[3-(dimethylamino)phenyl] N-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate
SMILESCN(C)c1cccc(OC(=O)NC2C(=O)N(CC34CC5CC(CC(C5)C3)C4)c3ccccc3N(c3ccccc3)C2=O)c1
InChIInChI=1S/C35H38N4O4/c1-37(2)27-11-8-12-28(18-27)43-34(42)36-31-32(40)38(22-35-19-23-15-24(20-35)17-25(16-23)21-35)29-13-6-7-14-30(29)39(33(31)41)26-9-4-3-5-10-26/h3-14,18,23-25,31H,15-17,19-22H2,1-2H3,(H,36,42)
InChIKeyQEAMHUYXSFUOFH-UHFFFAOYSA-N
XLogP6.14
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [3-(dimethylamino)phenyl] N-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate?
The IUPAC name of [3-(dimethylamino)phenyl] N-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate (CID 18992992) is [3-(dimethylamino)phenyl] N-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate.
What is the SMILES notation for [3-(dimethylamino)phenyl] N-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate?
The canonical SMILES for [3-(dimethylamino)phenyl] N-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate is CN(C)c1cccc(OC(=O)NC2C(=O)N(CC34CC5CC(CC(C5)C3)C4)c3ccccc3N(c3ccccc3)C2=O)c1.
What is the InChIKey of [3-(dimethylamino)phenyl] N-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate?
The InChIKey is QEAMHUYXSFUOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O4/c1-37(2)27-11-8-12-28(18-27)43-34(42)36-31-32(40)38(22-35-19-23-15-24(20-35)17-25(16-23)21-35)29-13-6-7-14-30(29)39(33(31)41)26-9-4-3-5-10-26/h3-14,18,23-25,31H,15-17,19-22H2,1-2H3,(H,36,42).
What are the key properties of [3-(dimethylamino)phenyl] N-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate?
[3-(dimethylamino)phenyl] N-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate has a molecular weight of 578.71 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)phenyl] N-[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 18992992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).