methyl N-[4-(5-ethyl-1H-imidazol-2-yl)-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate

C25H29N5O4 — CID 123276777

IUPACmethyl N-[4-(5-ethyl-1H-imidazol-2-yl)-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate
SMILESCCc1cnc(-c2nc3n(c(=O)c2OCc2ccccc2)CC2CCC3(NC(=O)OC)CC2)[nH]1
InChIInChI=1S/C25H29N5O4/c1-3-18-13-26-21(27-18)19-20(34-15-17-7-5-4-6-8-17)22(31)30-14-16-9-11-25(12-10-16,23(30)28-19)29-24(32)33-2/h4-8,13,16H,3,9-12,14-15H2,1-2H3,(H,26,27)(H,29,32)
InChIKeyQDEGWVIDWHCECL-UHFFFAOYSA-N
MW463.54 g/mol
LogP3.53
Rot. Bonds6

About methyl N-[4-(5-ethyl-1H-imidazol-2-yl)-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate

methyl N-[4-(5-ethyl-1H-imidazol-2-yl)-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate (PubChem CID 123276777) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is methyl N-[4-(5-ethyl-1H-imidazol-2-yl)-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-(5-ethyl-1H-imidazol-2-yl)-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate
PubChem CID123276777
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Namemethyl N-[4-(5-ethyl-1H-imidazol-2-yl)-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate
SMILESCCc1cnc(-c2nc3n(c(=O)c2OCc2ccccc2)CC2CCC3(NC(=O)OC)CC2)[nH]1
InChIInChI=1S/C25H29N5O4/c1-3-18-13-26-21(27-18)19-20(34-15-17-7-5-4-6-8-17)22(31)30-14-16-9-11-25(12-10-16,23(30)28-19)29-24(32)33-2/h4-8,13,16H,3,9-12,14-15H2,1-2H3,(H,26,27)(H,29,32)
InChIKeyQDEGWVIDWHCECL-UHFFFAOYSA-N
XLogP3.53
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl N-[4-(5-ethyl-1H-imidazol-2-yl)-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(5-ethyl-1H-imidazol-2-yl)-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate?
The IUPAC name of methyl N-[4-(5-ethyl-1H-imidazol-2-yl)-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate (CID 123276777) is methyl N-[4-(5-ethyl-1H-imidazol-2-yl)-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate.
What is the SMILES notation for methyl N-[4-(5-ethyl-1H-imidazol-2-yl)-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate?
The canonical SMILES for methyl N-[4-(5-ethyl-1H-imidazol-2-yl)-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate is CCc1cnc(-c2nc3n(c(=O)c2OCc2ccccc2)CC2CCC3(NC(=O)OC)CC2)[nH]1.
What is the InChIKey of methyl N-[4-(5-ethyl-1H-imidazol-2-yl)-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate?
The InChIKey is QDEGWVIDWHCECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-3-18-13-26-21(27-18)19-20(34-15-17-7-5-4-6-8-17)22(31)30-14-16-9-11-25(12-10-16,23(30)28-19)29-24(32)33-2/h4-8,13,16H,3,9-12,14-15H2,1-2H3,(H,26,27)(H,29,32).
What are the key properties of methyl N-[4-(5-ethyl-1H-imidazol-2-yl)-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate?
methyl N-[4-(5-ethyl-1H-imidazol-2-yl)-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate has a molecular weight of 463.54 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(5-ethyl-1H-imidazol-2-yl)-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate is sourced from PubChem (CID 123276777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).