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

C24H31N3O5 — CID 95051064

IUPACethyl 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
SMILESCCOC(=O)C1CCN(C(=O)[C@H](C)N2C(=O)[C@H]3CCCCN3C(=O)c3ccccc32)CC1
InChIInChI=1S/C24H31N3O5/c1-3-32-24(31)17-11-14-25(15-12-17)21(28)16(2)27-19-9-5-4-8-18(19)22(29)26-13-7-6-10-20(26)23(27)30/h4-5,8-9,16-17,20H,3,6-7,10-15H2,1-2H3/t16-,20+/m0/s1
InChIKeyCPLDFRAVKTUPHO-OXJNMPFZSA-N
MW441.53 g/mol
LogP2.22
Rot. Bonds4

About 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

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 (PubChem CID 95051064) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID95051064
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Nameethyl 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
SMILESCCOC(=O)C1CCN(C(=O)[C@H](C)N2C(=O)[C@H]3CCCCN3C(=O)c3ccccc32)CC1
InChIInChI=1S/C24H31N3O5/c1-3-32-24(31)17-11-14-25(15-12-17)21(28)16(2)27-19-9-5-4-8-18(19)22(29)26-13-7-6-10-20(26)23(27)30/h4-5,8-9,16-17,20H,3,6-7,10-15H2,1-2H3/t16-,20+/m0/s1
InChIKeyCPLDFRAVKTUPHO-OXJNMPFZSA-N
XLogP2.22
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-[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
ethyl 1-[2-[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxyacetyl]piperidine-4-carboxylate
CID 46789881
ethyl 1-[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 20862779
(6aS)-5-(2-oxo-2-pyrrolidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 7442534
ethyl 1-(2-amino-3-methylbutanoyl)piperidine-4-carboxylate
CID 43119956
ethyl 1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperidine-4-carboxylate
CID 78786194
ethyl 1-[2-[2-(9-oxoacridin-10-yl)acetyl]oxypropanoyl]piperidine-4-carboxylate
CID 55504842
ethyl 1-[1-[2-(cyclohexylmethyl)-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 42166229
benzyl 3-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)propanoate
CID 10571687
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-methylbutyl)acetamide
CID 71692277
2-[(2R)-1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 1240265

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1CCN(C(=O)[C@H](C)N2C(=O)[C@H]3CCCCN3C(=O)c3ccccc32)CC1.
What is the InChIKey of 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?
The InChIKey is CPLDFRAVKTUPHO-OXJNMPFZSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-3-32-24(31)17-11-14-25(15-12-17)21(28)16(2)27-19-9-5-4-8-18(19)22(29)26-13-7-6-10-20(26)23(27)30/h4-5,8-9,16-17,20H,3,6-7,10-15H2,1-2H3/t16-,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 441.53 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 95051064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).