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

C26H30N4O4 — CID 93061702

IUPAC3-[[(6aR)-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)c1cccc(CN2C(=O)[C@H]3CCCN3C(=O)c3ccccc32)c1
InChIInChI=1S/C26H30N4O4/c31-24(27-10-12-28-13-15-34-16-14-28)20-6-3-5-19(17-20)18-30-22-8-2-1-7-21(22)25(32)29-11-4-9-23(29)26(30)33/h1-3,5-8,17,23H,4,9-16,18H2,(H,27,31)/t23-/m1/s1
InChIKeyRFRAQFRXAOTGKH-HSZRJFAPSA-N
MW462.55 g/mol
LogP1.90
Rot. Bonds6

About 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

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 (PubChem CID 93061702) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID93061702
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name3-[[(6aR)-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)c1cccc(CN2C(=O)[C@H]3CCCN3C(=O)c3ccccc32)c1
InChIInChI=1S/C26H30N4O4/c31-24(27-10-12-28-13-15-34-16-14-28)20-6-3-5-19(17-20)18-30-22-8-2-1-7-21(22)25(32)29-11-4-9-23(29)26(30)33/h1-3,5-8,17,23H,4,9-16,18H2,(H,27,31)/t23-/m1/s1
InChIKeyRFRAQFRXAOTGKH-HSZRJFAPSA-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 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 with MolForge

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Related Compounds

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
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
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
3-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-cyclopentylbenzamide
CID 93061744
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
3-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(4-ethylphenyl)methyl]benzamide
CID 93062171
3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(3-chlorophenyl)methyl]benzamide
CID 93062077
3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-(3-propan-2-yloxypropyl)benzamide
CID 93062120
3-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 93061748
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
N-[1-(3,4-dimethylphenyl)ethyl]-3-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide
CID 53031641

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCCN1CCOCC1)c1cccc(CN2C(=O)[C@H]3CCCN3C(=O)c3ccccc32)c1.
What is the InChIKey of 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?
The InChIKey is RFRAQFRXAOTGKH-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H30N4O4/c31-24(27-10-12-28-13-15-34-16-14-28)20-6-3-5-19(17-20)18-30-22-8-2-1-7-21(22)25(32)29-11-4-9-23(29)26(30)33/h1-3,5-8,17,23H,4,9-16,18H2,(H,27,31)/t23-/m1/s1.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 93061702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).