8-ethyl-5-[[3-(imidazol-1-ylmethyl)-4-propoxyphenyl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one

C28H36N4O3 — CID 110075463

IUPAC8-ethyl-5-[[3-(imidazol-1-ylmethyl)-4-propoxyphenyl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one
SMILESCCCOc1ccc(CN2CCOc3ccccc3CC(=O)N(CC)CC2)cc1Cn1ccnc1
InChIInChI=1S/C28H36N4O3/c1-3-16-34-27-10-9-23(18-25(27)21-31-12-11-29-22-31)20-30-13-14-32(4-2)28(33)19-24-7-5-6-8-26(24)35-17-15-30/h5-12,18,22H,3-4,13-17,19-21H2,1-2H3
InChIKeyPUMCPMXQEGSGSK-UHFFFAOYSA-N
MW476.62 g/mol
LogP4.01
Rot. Bonds8

About 8-ethyl-5-[[3-(imidazol-1-ylmethyl)-4-propoxyphenyl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one

8-ethyl-5-[[3-(imidazol-1-ylmethyl)-4-propoxyphenyl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one (PubChem CID 110075463) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is 8-ethyl-5-[[3-(imidazol-1-ylmethyl)-4-propoxyphenyl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one.

Molecular Properties

Compound Name8-ethyl-5-[[3-(imidazol-1-ylmethyl)-4-propoxyphenyl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one
PubChem CID110075463
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name8-ethyl-5-[[3-(imidazol-1-ylmethyl)-4-propoxyphenyl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one
SMILESCCCOc1ccc(CN2CCOc3ccccc3CC(=O)N(CC)CC2)cc1Cn1ccnc1
InChIInChI=1S/C28H36N4O3/c1-3-16-34-27-10-9-23(18-25(27)21-31-12-11-29-22-31)20-30-13-14-32(4-2)28(33)19-24-7-5-6-8-26(24)35-17-15-30/h5-12,18,22H,3-4,13-17,19-21H2,1-2H3
InChIKeyPUMCPMXQEGSGSK-UHFFFAOYSA-N
XLogP4.01
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-ethyl-5-[[3-(imidazol-1-ylmethyl)-4-propoxyphenyl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one with MolForge

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Related Compounds

8-ethyl-5-[[4-propan-2-yloxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one
CID 110066277
5-[[5-[(dimethylamino)methyl]-2-ethoxyphenyl]methyl]-8-ethyl-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one
CID 110066282
2-amino-3-[3-(imidazol-1-ylmethyl)-4-propoxyphenyl]propanoic acid
CID 170880143
8-ethyl-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one
CID 110066252
1-[[4-ethoxy-3-(imidazol-1-ylmethyl)phenyl]methyl]-4-(2-methoxyphenyl)piperidin-4-ol
CID 46965802
10-ethyl-13-[(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
CID 110075753
3-[4-ethoxy-3-(imidazol-1-ylmethyl)phenyl]-N,N-dimethylpropan-1-amine
CID 170866372
4-(1,3-benzodioxol-5-ylmethyl)-1-ethylpiperazin-2-one
CID 117013566
5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-methoxyaniline
CID 63189317
9-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 138381264
4-[(5-chloro-2-propoxyphenyl)methyl]morpholine;hydron;chloride
CID 660603
4-methyl-1-[(3-methyl-4-propoxyphenyl)methyl]-1,4-diazepan-5-one
CID 167768314

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-5-[[3-(imidazol-1-ylmethyl)-4-propoxyphenyl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one?
The IUPAC name of 8-ethyl-5-[[3-(imidazol-1-ylmethyl)-4-propoxyphenyl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one (CID 110075463) is 8-ethyl-5-[[3-(imidazol-1-ylmethyl)-4-propoxyphenyl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one.
What is the SMILES notation for 8-ethyl-5-[[3-(imidazol-1-ylmethyl)-4-propoxyphenyl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one?
The canonical SMILES for 8-ethyl-5-[[3-(imidazol-1-ylmethyl)-4-propoxyphenyl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one is CCCOc1ccc(CN2CCOc3ccccc3CC(=O)N(CC)CC2)cc1Cn1ccnc1.
What is the InChIKey of 8-ethyl-5-[[3-(imidazol-1-ylmethyl)-4-propoxyphenyl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one?
The InChIKey is PUMCPMXQEGSGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-3-16-34-27-10-9-23(18-25(27)21-31-12-11-29-22-31)20-30-13-14-32(4-2)28(33)19-24-7-5-6-8-26(24)35-17-15-30/h5-12,18,22H,3-4,13-17,19-21H2,1-2H3.
What are the key properties of 8-ethyl-5-[[3-(imidazol-1-ylmethyl)-4-propoxyphenyl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one?
8-ethyl-5-[[3-(imidazol-1-ylmethyl)-4-propoxyphenyl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one has a molecular weight of 476.62 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-5-[[3-(imidazol-1-ylmethyl)-4-propoxyphenyl]methyl]-2-oxa-5,8-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-one is sourced from PubChem (CID 110075463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).