tert-butyl N-[4-[3-[(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)methyl]phenyl]phenyl]carbamate

C25H29N5O5 — CID 71569980

IUPACtert-butyl N-[4-[3-[(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)methyl]phenyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccc(CN3CCOc4nc([N+](=O)[O-])cn4CC3)c2)cc1
InChIInChI=1S/C25H29N5O5/c1-25(2,3)35-24(31)26-21-9-7-19(8-10-21)20-6-4-5-18(15-20)16-28-11-12-29-17-22(30(32)33)27-23(29)34-14-13-28/h4-10,15,17H,11-14,16H2,1-3H3,(H,26,31)
InChIKeyAAWWUTMOTBANJJ-UHFFFAOYSA-N
MW479.54 g/mol
LogP4.70
Rot. Bonds5

About tert-butyl N-[4-[3-[(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)methyl]phenyl]phenyl]carbamate

tert-butyl N-[4-[3-[(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)methyl]phenyl]phenyl]carbamate (PubChem CID 71569980) has the molecular formula C25H29N5O5 and a molecular weight of 479.54 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)methyl]phenyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-[(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)methyl]phenyl]phenyl]carbamate
PubChem CID71569980
Molecular FormulaC25H29N5O5
Molecular Weight479.54 g/mol
Exact Mass479.22
IUPAC Nametert-butyl N-[4-[3-[(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)methyl]phenyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccc(CN3CCOc4nc([N+](=O)[O-])cn4CC3)c2)cc1
InChIInChI=1S/C25H29N5O5/c1-25(2,3)35-24(31)26-21-9-7-19(8-10-21)20-6-4-5-18(15-20)16-28-11-12-29-17-22(30(32)33)27-23(29)34-14-13-28/h4-10,15,17H,11-14,16H2,1-3H3,(H,26,31)
InChIKeyAAWWUTMOTBANJJ-UHFFFAOYSA-N
XLogP4.70
TPSA111.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[3-(3-fluorophenyl)phenyl]methyl]-9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocine
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2-(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)acetic acid
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tert-butyl N-[3-[[2-(pyrazol-1-ylmethyl)morpholin-4-yl]methyl]phenyl]carbamate
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tert-butyl N-[3-(2-morpholin-4-ylethyl)phenyl]carbamate
CID 59777100
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tert-butyl N-[3-[4-(aminomethyl)phenyl]phenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-[(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)methyl]phenyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-[(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)methyl]phenyl]phenyl]carbamate (CID 71569980) is tert-butyl N-[4-[3-[(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)methyl]phenyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-[(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)methyl]phenyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-[(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)methyl]phenyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2cccc(CN3CCOc4nc([N+](=O)[O-])cn4CC3)c2)cc1.
What is the InChIKey of tert-butyl N-[4-[3-[(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)methyl]phenyl]phenyl]carbamate?
The InChIKey is AAWWUTMOTBANJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5/c1-25(2,3)35-24(31)26-21-9-7-19(8-10-21)20-6-4-5-18(15-20)16-28-11-12-29-17-22(30(32)33)27-23(29)34-14-13-28/h4-10,15,17H,11-14,16H2,1-3H3,(H,26,31).
What are the key properties of tert-butyl N-[4-[3-[(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)methyl]phenyl]phenyl]carbamate?
tert-butyl N-[4-[3-[(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)methyl]phenyl]phenyl]carbamate has a molecular weight of 479.54 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-[(9-nitro-2,3,5,6-tetrahydroimidazo[2,1-b][1,3,6]oxadiazocin-4-yl)methyl]phenyl]phenyl]carbamate is sourced from PubChem (CID 71569980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).