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

C26H30N4O4 — CID 93061561

IUPAC4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESO=C(NCCN1CCOCC1)c1ccc(CN2C(=O)[C@@H]3CCCN3C(=O)c3ccccc32)cc1
InChIInChI=1S/C26H30N4O4/c31-24(27-11-13-28-14-16-34-17-15-28)20-9-7-19(8-10-20)18-30-22-5-2-1-4-21(22)25(32)29-12-3-6-23(29)26(30)33/h1-2,4-5,7-10,23H,3,6,11-18H2,(H,27,31)/t23-/m0/s1
InChIKeyAZLYNXMUKUVZRH-QHCPKHFHSA-N
MW462.55 g/mol
LogP1.90
Rot. Bonds6

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

4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 93061561) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is 4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID93061561
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESO=C(NCCN1CCOCC1)c1ccc(CN2C(=O)[C@@H]3CCCN3C(=O)c3ccccc32)cc1
InChIInChI=1S/C26H30N4O4/c31-24(27-11-13-28-14-16-34-17-15-28)20-9-7-19(8-10-20)18-30-22-5-2-1-4-21(22)25(32)29-12-3-6-23(29)26(30)33/h1-2,4-5,7-10,23H,3,6,11-18H2,(H,27,31)/t23-/m0/s1
InChIKeyAZLYNXMUKUVZRH-QHCPKHFHSA-N
XLogP1.90
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide with MolForge

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Related Compounds

3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 93061702
4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]benzamide
CID 53031548
4-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 93062036
4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-cyclopropylbenzamide
CID 93061603
4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-[(2-fluorophenyl)methyl]benzamide
CID 53031527
4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[2-[benzyl(methyl)amino]ethyl]benzamide
CID 93062041
4-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(2R)-2-phenylpropyl]benzamide
CID 93061572
4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(2S)-2-phenylpropyl]benzamide
CID 93061577
3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 93062147
N-(4-chlorophenyl)-4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide
CID 50829922
3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-propylbenzamide
CID 93061790
3-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 53031574

Frequently Asked Questions

What is the IUPAC name of 4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide (CID 93061561) is 4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide is O=C(NCCN1CCOCC1)c1ccc(CN2C(=O)[C@@H]3CCCN3C(=O)c3ccccc32)cc1.
What is the InChIKey of 4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is AZLYNXMUKUVZRH-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H30N4O4/c31-24(27-11-13-28-14-16-34-17-15-28)20-9-7-19(8-10-20)18-30-22-5-2-1-4-21(22)25(32)29-12-3-6-23(29)26(30)33/h1-2,4-5,7-10,23H,3,6,11-18H2,(H,27,31)/t23-/m0/s1.
What are the key properties of 4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide?
4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 462.55 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 93061561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).