ethyl 1-[3-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]benzoyl]piperidine-4-carboxylate

C28H31N3O5 — CID 93062085

IUPACethyl 1-[3-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cccc(CN3C(=O)[C@@H]4CCCN4C(=O)c4ccccc43)c2)CC1
InChIInChI=1S/C28H31N3O5/c1-2-36-28(35)20-12-15-29(16-13-20)25(32)21-8-5-7-19(17-21)18-31-23-10-4-3-9-22(23)26(33)30-14-6-11-24(30)27(31)34/h3-5,7-10,17,20,24H,2,6,11-16,18H2,1H3/t24-/m0/s1
InChIKeyVQTSYVHQULMYBU-DEOSSOPVSA-N
MW489.57 g/mol
LogP3.25
Rot. Bonds5

About ethyl 1-[3-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]benzoyl]piperidine-4-carboxylate

ethyl 1-[3-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]benzoyl]piperidine-4-carboxylate (PubChem CID 93062085) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is ethyl 1-[3-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]benzoyl]piperidine-4-carboxylate
PubChem CID93062085
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Nameethyl 1-[3-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cccc(CN3C(=O)[C@@H]4CCCN4C(=O)c4ccccc43)c2)CC1
InChIInChI=1S/C28H31N3O5/c1-2-36-28(35)20-12-15-29(16-13-20)25(32)21-8-5-7-19(17-21)18-31-23-10-4-3-9-22(23)26(33)30-14-6-11-24(30)27(31)34/h3-5,7-10,17,20,24H,2,6,11-16,18H2,1H3/t24-/m0/s1
InChIKeyVQTSYVHQULMYBU-DEOSSOPVSA-N
XLogP3.25
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[3-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]benzoyl]piperidine-4-carboxylate 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-propylbenzamide
CID 93061790
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
(6aS)-5-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 93061629
3-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-cyclopentylbenzamide
CID 93061744
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
(6aS)-5-[(3-methoxyphenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 16676400
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
5-benzyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 16653478
3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide
CID 93061794
ethyl 2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetate
CID 73256906
ethyl 1-[(2S)-2-[(6aR)-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl]propanoyl]piperidine-4-carboxylate
CID 95051064
3-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 53031573

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]benzoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]benzoyl]piperidine-4-carboxylate (CID 93062085) is ethyl 1-[3-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]benzoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]benzoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cccc(CN3C(=O)[C@@H]4CCCN4C(=O)c4ccccc43)c2)CC1.
What is the InChIKey of ethyl 1-[3-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]benzoyl]piperidine-4-carboxylate?
The InChIKey is VQTSYVHQULMYBU-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-2-36-28(35)20-12-15-29(16-13-20)25(32)21-8-5-7-19(17-21)18-31-23-10-4-3-9-22(23)26(33)30-14-6-11-24(30)27(31)34/h3-5,7-10,17,20,24H,2,6,11-16,18H2,1H3/t24-/m0/s1.
What are the key properties of ethyl 1-[3-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]benzoyl]piperidine-4-carboxylate?
ethyl 1-[3-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]benzoyl]piperidine-4-carboxylate has a molecular weight of 489.57 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 93062085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).