N-[2-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide

C22H31N5O4 — CID 45200336

IUPACN-[2-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide
SMILESCCOc1cc(CN2CCc3nnc(CCNC(=O)C4CCCO4)n3CC2)ccc1O
InChIInChI=1S/C22H31N5O4/c1-2-30-19-14-16(5-6-17(19)28)15-26-10-8-21-25-24-20(27(21)12-11-26)7-9-23-22(29)18-4-3-13-31-18/h5-6,14,18,28H,2-4,7-13,15H2,1H3,(H,23,29)
InChIKeyDEJSJEOGBWYFCO-UHFFFAOYSA-N
MW429.52 g/mol
LogP1.28
Rot. Bonds8

About N-[2-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide

N-[2-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide (PubChem CID 45200336) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is N-[2-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[2-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide
PubChem CID45200336
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC NameN-[2-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide
SMILESCCOc1cc(CN2CCc3nnc(CCNC(=O)C4CCCO4)n3CC2)ccc1O
InChIInChI=1S/C22H31N5O4/c1-2-30-19-14-16(5-6-17(19)28)15-26-10-8-21-25-24-20(27(21)12-11-26)7-9-23-22(29)18-4-3-13-31-18/h5-6,14,18,28H,2-4,7-13,15H2,1H3,(H,23,29)
InChIKeyDEJSJEOGBWYFCO-UHFFFAOYSA-N
XLogP1.28
TPSA101.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide with MolForge

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Related Compounds

N-[2-[7-[(4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide
CID 45171593
(2S)-N-[2-[7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide
CID 28955899
(2R)-N-[2-[7-[(E)-2-methyl-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide
CID 42430511
N-[(1S)-1-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide
CID 42423347
N-[2-[7-(1,3-benzodioxol-5-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide
CID 29087210
N-[2-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-3-carboxamide
CID 126463197
N-[2-[7-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide
CID 29213851
N-[(1R)-1-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide
CID 29255379
N-[2-[7-[(5-ethylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide
CID 26281014
N-[2-[7-[(4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-methoxybenzamide
CID 56853541
1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide
CID 5180016
N-cyclopentyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide
CID 3645638

Frequently Asked Questions

What is the IUPAC name of N-[2-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide?
The IUPAC name of N-[2-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide (CID 45200336) is N-[2-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[2-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide?
The canonical SMILES for N-[2-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide is CCOc1cc(CN2CCc3nnc(CCNC(=O)C4CCCO4)n3CC2)ccc1O.
What is the InChIKey of N-[2-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide?
The InChIKey is DEJSJEOGBWYFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-2-30-19-14-16(5-6-17(19)28)15-26-10-8-21-25-24-20(27(21)12-11-26)7-9-23-22(29)18-4-3-13-31-18/h5-6,14,18,28H,2-4,7-13,15H2,1H3,(H,23,29).
What are the key properties of N-[2-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide?
N-[2-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 1.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide is sourced from PubChem (CID 45200336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).