ethyl 6-[[(10S)-10-(hydroxymethyl)-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoate

C23H34N2O6 — CID 126640438

IUPACethyl 6-[[(10S)-10-(hydroxymethyl)-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoate
SMILESCCOC(=O)CCCCCOc1cc2c(cc1OC)C(=O)N1C(CCC[C@H]1CO)CN2
InChIInChI=1S/C23H34N2O6/c1-3-30-22(27)10-5-4-6-11-31-21-13-19-18(12-20(21)29-2)23(28)25-16(14-24-19)8-7-9-17(25)15-26/h12-13,16-17,24,26H,3-11,14-15H2,1-2H3/t16?,17-/m0/s1
InChIKeyLNBKDLQGQBVWGG-DJNXLDHESA-N
MW434.53 g/mol
LogP2.98
Rot. Bonds10

About ethyl 6-[[(10S)-10-(hydroxymethyl)-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoate

ethyl 6-[[(10S)-10-(hydroxymethyl)-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoate (PubChem CID 126640438) has the molecular formula C23H34N2O6 and a molecular weight of 434.53 g/mol. Its IUPAC name is ethyl 6-[[(10S)-10-(hydroxymethyl)-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[[(10S)-10-(hydroxymethyl)-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoate
PubChem CID126640438
Molecular FormulaC23H34N2O6
Molecular Weight434.53 g/mol
Exact Mass434.24
IUPAC Nameethyl 6-[[(10S)-10-(hydroxymethyl)-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoate
SMILESCCOC(=O)CCCCCOc1cc2c(cc1OC)C(=O)N1C(CCC[C@H]1CO)CN2
InChIInChI=1S/C23H34N2O6/c1-3-30-22(27)10-5-4-6-11-31-21-13-19-18(12-20(21)29-2)23(28)25-16(14-24-19)8-7-9-17(25)15-26/h12-13,16-17,24,26H,3-11,14-15H2,1-2H3/t16?,17-/m0/s1
InChIKeyLNBKDLQGQBVWGG-DJNXLDHESA-N
XLogP2.98
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 6-[[(10S)-10-(hydroxymethyl)-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[(10S)-10-(hydroxymethyl)-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoate?
The IUPAC name of ethyl 6-[[(10S)-10-(hydroxymethyl)-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoate (CID 126640438) is ethyl 6-[[(10S)-10-(hydroxymethyl)-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoate.
What is the SMILES notation for ethyl 6-[[(10S)-10-(hydroxymethyl)-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoate?
The canonical SMILES for ethyl 6-[[(10S)-10-(hydroxymethyl)-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoate is CCOC(=O)CCCCCOc1cc2c(cc1OC)C(=O)N1C(CCC[C@H]1CO)CN2.
What is the InChIKey of ethyl 6-[[(10S)-10-(hydroxymethyl)-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoate?
The InChIKey is LNBKDLQGQBVWGG-DJNXLDHESA-N. The full InChI is InChI=1S/C23H34N2O6/c1-3-30-22(27)10-5-4-6-11-31-21-13-19-18(12-20(21)29-2)23(28)25-16(14-24-19)8-7-9-17(25)15-26/h12-13,16-17,24,26H,3-11,14-15H2,1-2H3/t16?,17-/m0/s1.
What are the key properties of ethyl 6-[[(10S)-10-(hydroxymethyl)-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoate?
ethyl 6-[[(10S)-10-(hydroxymethyl)-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoate has a molecular weight of 434.53 g/mol, XLogP of 2.98, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[(10S)-10-(hydroxymethyl)-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoate is sourced from PubChem (CID 126640438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).