methyl 9-hydroxy-3-(2-hydroxy-2-piperidin-4-ylethyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

C18H27N3O5 — CID 146039645

IUPACmethyl 9-hydroxy-3-(2-hydroxy-2-piperidin-4-ylethyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(O)cc(=O)n2c1CCN(CC(O)C1CCNCC1)CC2
InChIInChI=1S/C18H27N3O5/c1-26-18(25)17-13-4-7-20(8-9-21(13)16(24)10-14(17)22)11-15(23)12-2-5-19-6-3-12/h10,12,15,19,22-23H,2-9,11H2,1H3
InChIKeyIFXGHQCNEDHTPM-UHFFFAOYSA-N
MW365.43 g/mol
LogP-0.44
Rot. Bonds4

About methyl 9-hydroxy-3-(2-hydroxy-2-piperidin-4-ylethyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

methyl 9-hydroxy-3-(2-hydroxy-2-piperidin-4-ylethyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (PubChem CID 146039645) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is methyl 9-hydroxy-3-(2-hydroxy-2-piperidin-4-ylethyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

Molecular Properties

Compound Namemethyl 9-hydroxy-3-(2-hydroxy-2-piperidin-4-ylethyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
PubChem CID146039645
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Namemethyl 9-hydroxy-3-(2-hydroxy-2-piperidin-4-ylethyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(O)cc(=O)n2c1CCN(CC(O)C1CCNCC1)CC2
InChIInChI=1S/C18H27N3O5/c1-26-18(25)17-13-4-7-20(8-9-21(13)16(24)10-14(17)22)11-15(23)12-2-5-19-6-3-12/h10,12,15,19,22-23H,2-9,11H2,1H3
InChIKeyIFXGHQCNEDHTPM-UHFFFAOYSA-N
XLogP-0.44
TPSA104.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 9-hydroxy-3-(2-hydroxy-2-piperidin-4-ylethyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The IUPAC name of methyl 9-hydroxy-3-(2-hydroxy-2-piperidin-4-ylethyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (CID 146039645) is methyl 9-hydroxy-3-(2-hydroxy-2-piperidin-4-ylethyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.
What is the SMILES notation for methyl 9-hydroxy-3-(2-hydroxy-2-piperidin-4-ylethyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The canonical SMILES for methyl 9-hydroxy-3-(2-hydroxy-2-piperidin-4-ylethyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is COC(=O)c1c(O)cc(=O)n2c1CCN(CC(O)C1CCNCC1)CC2.
What is the InChIKey of methyl 9-hydroxy-3-(2-hydroxy-2-piperidin-4-ylethyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The InChIKey is IFXGHQCNEDHTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-26-18(25)17-13-4-7-20(8-9-21(13)16(24)10-14(17)22)11-15(23)12-2-5-19-6-3-12/h10,12,15,19,22-23H,2-9,11H2,1H3.
What are the key properties of methyl 9-hydroxy-3-(2-hydroxy-2-piperidin-4-ylethyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
methyl 9-hydroxy-3-(2-hydroxy-2-piperidin-4-ylethyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate has a molecular weight of 365.43 g/mol, XLogP of -0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-hydroxy-3-(2-hydroxy-2-piperidin-4-ylethyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is sourced from PubChem (CID 146039645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).