N-[2-(dimethylamino)ethyl]-2-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide

C24H28N4O3 — CID 53011384

IUPACN-[2-(dimethylamino)ethyl]-2-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide
SMILESCN(C)CCNC(=O)c1ccccc1CN1C(=O)C2CCCN2C(=O)c2ccccc21
InChIInChI=1S/C24H28N4O3/c1-26(2)15-13-25-22(29)18-9-4-3-8-17(18)16-28-20-11-6-5-10-19(20)23(30)27-14-7-12-21(27)24(28)31/h3-6,8-11,21H,7,12-16H2,1-2H3,(H,25,29)
InChIKeyYEKPUXOUKCCMDB-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.13
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-2-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide

N-[2-(dimethylamino)ethyl]-2-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide (PubChem CID 53011384) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide
PubChem CID53011384
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC NameN-[2-(dimethylamino)ethyl]-2-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide
SMILESCN(C)CCNC(=O)c1ccccc1CN1C(=O)C2CCCN2C(=O)c2ccccc21
InChIInChI=1S/C24H28N4O3/c1-26(2)15-13-25-22(29)18-9-4-3-8-17(18)16-28-20-11-6-5-10-19(20)23(30)27-14-7-12-21(27)24(28)31/h3-6,8-11,21H,7,12-16H2,1-2H3,(H,25,29)
InChIKeyYEKPUXOUKCCMDB-UHFFFAOYSA-N
XLogP2.13
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide (CID 53011384) is N-[2-(dimethylamino)ethyl]-2-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide is CN(C)CCNC(=O)c1ccccc1CN1C(=O)C2CCCN2C(=O)c2ccccc21.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide?
The InChIKey is YEKPUXOUKCCMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-26(2)15-13-25-22(29)18-9-4-3-8-17(18)16-28-20-11-6-5-10-19(20)23(30)27-14-7-12-21(27)24(28)31/h3-6,8-11,21H,7,12-16H2,1-2H3,(H,25,29).
What are the key properties of N-[2-(dimethylamino)ethyl]-2-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide?
N-[2-(dimethylamino)ethyl]-2-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide has a molecular weight of 420.51 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide is sourced from PubChem (CID 53011384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).